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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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/H181-fdc3582b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H181-fdc3582b/inputs/seq.fa: 2 curr_seq: _UACCACUCAAACUUUCUCCAU_ curr_seq: _AUGGAGAAAGUUUGAGUGGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACCACUCAAACUUUCUCCAU chainId: B, chainSeq: AUGGAGAAAGUUUGAGUGGUA 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: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 661.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: 1.392 where: short stacking energy: 1.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -400.181631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.181631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.540530 (E_RNA) where: Base-Base interactions energy: -292.340 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.099 local terms energy: -111.854292 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -339.741969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.741969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.199494 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -95.860 Base-Backbone interact. energy: -0.253 local terms energy: -122.373948 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 15.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -338.849087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.849087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.084476 (E_RNA) where: Base-Base interactions energy: -251.296 where: short stacking energy: -94.105 Base-Backbone interact. energy: -0.075 local terms energy: -105.655808 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 17.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -343.207222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.207222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.411198 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -77.744 Base-Backbone interact. energy: -0.390 local terms energy: -112.304063 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 12.204 (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: 2 Temperature: 1.100000 Total energy: -299.814791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.814791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.393450 (E_RNA) where: Base-Base interactions energy: -195.322 where: short stacking energy: -81.341 Base-Backbone interact. energy: -0.463 local terms energy: -120.525706 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 15.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -342.064177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.064177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.114372 (E_RNA) where: Base-Base interactions energy: -262.089 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.231 local terms energy: -89.793831 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -354.011699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.011699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.265350 (E_RNA) where: Base-Base interactions energy: -254.616 where: short stacking energy: -99.746 Base-Backbone interact. energy: -0.032 local terms energy: -109.986991 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -312.866360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.866360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.811841 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.361 local terms energy: -93.513497 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 15.945 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -293.908981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.908981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.668158 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.594 local terms energy: -82.804408 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 11.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -254.706086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.706086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.195022 (E_RNA) where: Base-Base interactions energy: -186.202 where: short stacking energy: -70.789 Base-Backbone interact. energy: -1.281 local terms energy: -85.711866 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 18.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -458.049415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.049415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.075978 (E_RNA) where: Base-Base interactions energy: -331.455 where: short stacking energy: -117.191 Base-Backbone interact. energy: -0.566 local terms energy: -135.851093 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -400.785316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.785316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.357990 (E_RNA) where: Base-Base interactions energy: -285.198 where: short stacking energy: -104.096 Base-Backbone interact. energy: -0.131 local terms energy: -123.296559 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -374.815808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.815808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.277350 (E_RNA) where: Base-Base interactions energy: -272.732 where: short stacking energy: -105.023 Base-Backbone interact. energy: -0.112 local terms energy: -116.108461 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 12.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -356.980349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.980349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.509697 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -79.388 Base-Backbone interact. energy: 0.318 local terms energy: -123.317145 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 10.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -426.997846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.997846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.153937 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.463 local terms energy: -124.863273 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -421.988949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.988949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.866625 (E_RNA) where: Base-Base interactions energy: -307.753 where: short stacking energy: -106.967 Base-Backbone interact. energy: -0.257 local terms energy: -121.856425 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 7.878 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -336.997440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.997440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.274652 (E_RNA) where: Base-Base interactions energy: -246.702 where: short stacking energy: -85.796 Base-Backbone interact. energy: 0.505 local terms energy: -107.191029 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -341.583355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.583355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.074758 (E_RNA) where: Base-Base interactions energy: -250.794 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.035 local terms energy: -107.299779 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -389.348971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.348971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.504172 (E_RNA) where: Base-Base interactions energy: -290.494 where: short stacking energy: -110.851 Base-Backbone interact. energy: -1.223 local terms energy: -107.786674 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -379.421687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.421687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.018151 (E_RNA) where: Base-Base interactions energy: -292.703 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.336 local terms energy: -91.978876 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -21.998 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -467.114226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.114226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.458991 (E_RNA) where: Base-Base interactions energy: -342.828 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.703 local terms energy: -132.928378 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 9.345 (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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -415.515768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.515768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.170403 (E_RNA) where: Base-Base interactions energy: -304.293 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.131 local terms energy: -117.613557 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -381.213158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.213158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.124874 (E_RNA) where: Base-Base interactions energy: -261.481 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.323 local terms energy: -129.776777 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -376.595440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.595440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295898 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -82.285 Base-Backbone interact. energy: 1.273 local terms energy: -116.400018 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -437.480034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.480034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.658769 (E_RNA) where: Base-Base interactions energy: -314.101 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.100 local terms energy: -127.457712 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -429.599007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.599007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.545729 (E_RNA) where: Base-Base interactions energy: -316.407 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.454 local terms energy: -123.685370 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 10.947 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -373.574598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.574598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.044907 (E_RNA) where: Base-Base interactions energy: -274.252 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.125 local terms energy: -112.633444 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -336.096801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.096801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.263840 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -82.229 Base-Backbone interact. energy: -0.522 local terms energy: -102.991862 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -426.060156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.060156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.054778 (E_RNA) where: Base-Base interactions energy: -314.221 where: short stacking energy: -121.369 Base-Backbone interact. energy: 0.037 local terms energy: -123.291028 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -354.546216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.546216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.842418 (E_RNA) where: Base-Base interactions energy: -272.891 where: short stacking energy: -93.250 Base-Backbone interact. energy: -0.834 local terms energy: -89.118004 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 8.296 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -488.700321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.700321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.642393 (E_RNA) where: Base-Base interactions energy: -367.339 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.929 local terms energy: -128.373776 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 7.942 (S_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: 5 Temperature: 0.950000 Total energy: -414.596358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.596358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.786474 (E_RNA) where: Base-Base interactions energy: -300.086 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.185 local terms energy: -119.068380 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -409.280631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.280631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.764632 (E_RNA) where: Base-Base interactions energy: -293.922 where: short stacking energy: -118.154 Base-Backbone interact. energy: 0.195 local terms energy: -127.037507 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 11.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -449.202908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.202908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.020013 (E_RNA) where: Base-Base interactions energy: -333.889 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.002 local terms energy: -117.129134 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -25.618 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.175880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.175880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.703291 (E_RNA) where: Base-Base interactions energy: -272.055 where: short stacking energy: -89.467 Base-Backbone interact. energy: -0.329 local terms energy: -105.858808 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -426.079473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.079473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.465313 (E_RNA) where: Base-Base interactions energy: -309.453 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.251 local terms energy: -122.761366 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -410.354064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.354064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038320 (E_RNA) where: Base-Base interactions energy: -298.334 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.094 local terms energy: -115.759458 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -454.808600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.808600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.194764 (E_RNA) where: Base-Base interactions energy: -337.657 where: short stacking energy: -121.480 Base-Backbone interact. energy: 0.591 local terms energy: -120.128564 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -375.803044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.803044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.897128 (E_RNA) where: Base-Base interactions energy: -280.406 where: short stacking energy: -90.986 Base-Backbone interact. energy: 1.437 local terms energy: -109.123650 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 12.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -354.748336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.748336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623757 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -96.919 Base-Backbone interact. energy: 0.506 local terms energy: -119.147260 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 20.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -483.600767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.600767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.107021 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.541 local terms energy: -137.656920 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -416.084321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.084321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.194291 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -100.744 Base-Backbone interact. energy: -0.002 local terms energy: -123.831558 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -471.970499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.970499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999037 (E_RNA) where: Base-Base interactions energy: -350.387 where: short stacking energy: -122.961 Base-Backbone interact. energy: 0.208 local terms energy: -125.820278 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -395.820717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.820717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.383680 (E_RNA) where: Base-Base interactions energy: -281.876 where: short stacking energy: -102.855 Base-Backbone interact. energy: -0.164 local terms energy: -123.344042 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 9.563 (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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -431.210924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.210924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.769467 (E_RNA) where: Base-Base interactions energy: -317.512 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.058 local terms energy: -125.199565 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 11.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -433.234787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.234787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.295590 (E_RNA) where: Base-Base interactions energy: -318.355 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.146 local terms energy: -117.793843 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -464.910952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.910952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.839876 (E_RNA) where: Base-Base interactions energy: -338.953 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.471 local terms energy: -131.416097 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 5.929 (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: 6 Temperature: 1.250000 Total energy: -395.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.375532 (E_RNA) where: Base-Base interactions energy: -289.653 where: short stacking energy: -106.871 Base-Backbone interact. energy: 5.115 local terms energy: -120.836769 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 9.832 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -400.993247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.993247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.751508 (E_RNA) where: Base-Base interactions energy: -294.572 where: short stacking energy: -107.587 Base-Backbone interact. energy: 1.977 local terms energy: -115.157087 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -426.051203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.051203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.106799 (E_RNA) where: Base-Base interactions energy: -313.312 where: short stacking energy: -103.186 Base-Backbone interact. energy: -0.025 local terms energy: -122.768930 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -496.380578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.380578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.623825 (E_RNA) where: Base-Base interactions energy: -357.983 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.516 local terms energy: -142.124398 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -467.810830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.810830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.964611 (E_RNA) where: Base-Base interactions energy: -345.627 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.075 local terms energy: -129.261850 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 7.154 (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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -398.755212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.755212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.435565 (E_RNA) where: Base-Base interactions energy: -299.718 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.283 local terms energy: -105.434375 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 6.680 (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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -450.269479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.269479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.455045 (E_RNA) where: Base-Base interactions energy: -335.281 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.399 local terms energy: -122.775589 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -381.099539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.099539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.815658 (E_RNA) where: Base-Base interactions energy: -280.974 where: short stacking energy: -106.399 Base-Backbone interact. energy: -0.821 local terms energy: -111.021628 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 11.716 (S_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: 7 Temperature: 1.150000 Total energy: -462.547336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.547336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.252906 (E_RNA) where: Base-Base interactions energy: -337.237 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.196 local terms energy: -128.819842 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -446.222678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.222678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.179106 (E_RNA) where: Base-Base interactions energy: -324.431 where: short stacking energy: -110.462 Base-Backbone interact. energy: 0.076 local terms energy: -124.824150 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -418.881835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.881835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.057465 (E_RNA) where: Base-Base interactions energy: -305.499 where: short stacking energy: -104.027 Base-Backbone interact. energy: -0.004 local terms energy: -125.554388 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 12.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -401.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.345789 (E_RNA) where: Base-Base interactions energy: -291.620 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.562 local terms energy: -120.164144 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -434.961288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.961288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.878854 (E_RNA) where: Base-Base interactions energy: -331.554 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.302 local terms energy: -110.022912 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -491.561571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.567170 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -125.070 Base-Backbone interact. energy: -0.507 local terms energy: -138.949638 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -34.632 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -473.247471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.247471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.525277 (E_RNA) where: Base-Base interactions energy: -348.555 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.204 local terms energy: -130.766387 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -455.998272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.998272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.598993 (E_RNA) where: Base-Base interactions energy: -335.190 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.098 local terms energy: -124.311028 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -31.692 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -405.272388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.272388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.905834 (E_RNA) where: Base-Base interactions energy: -287.706 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.205 local terms energy: -126.994252 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 9.633 (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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -494.956936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.956936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.569549 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.428 local terms energy: -133.931514 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -362.695757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.695757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.000431 (E_RNA) where: Base-Base interactions energy: -254.770 where: short stacking energy: -98.685 Base-Backbone interact. energy: -1.252 local terms energy: -120.978875 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 14.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -452.760598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.760598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.505656 (E_RNA) where: Base-Base interactions energy: -322.043 where: short stacking energy: -113.368 Base-Backbone interact. energy: 4.719 local terms energy: -138.192806 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -412.597378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.597378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.655857 (E_RNA) where: Base-Base interactions energy: -294.920 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.623 local terms energy: -125.112951 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -461.129601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.129601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.564342 (E_RNA) where: Base-Base interactions energy: -342.673 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.307 local terms energy: -122.584494 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -377.683245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.683245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.007389 (E_RNA) where: Base-Base interactions energy: -278.872 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.045 local terms energy: -107.090062 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -3.746 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -496.456579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.311996 (E_RNA) where: Base-Base interactions energy: -364.363 where: short stacking energy: -135.652 Base-Backbone interact. energy: 1.116 local terms energy: -136.064637 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -477.273101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.273101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.014438 (E_RNA) where: Base-Base interactions energy: -350.136 where: short stacking energy: -115.102 Base-Backbone interact. energy: -0.029 local terms energy: -128.849280 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -463.227215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.227215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.296206 (E_RNA) where: Base-Base interactions energy: -337.950 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.183 local terms energy: -130.163232 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -480.801337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.801337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.482032 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -133.368 Base-Backbone interact. energy: -0.677 local terms energy: -129.964351 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -379.253990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.253990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.171889 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.246 local terms energy: -106.163274 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 12.918 (S_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: 9 Temperature: 1.150000 Total energy: -465.166996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.166996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.323218 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -131.926 Base-Backbone interact. energy: -1.707 local terms energy: -124.014680 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 5.156 (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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -366.757808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.757808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.899118 (E_RNA) where: Base-Base interactions energy: -274.128 where: short stacking energy: -99.663 Base-Backbone interact. energy: 1.165 local terms energy: -109.936813 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 16.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -477.552563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.552563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.611802 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.221 local terms energy: -122.203600 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -401.553037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.553037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.394269 (E_RNA) where: Base-Base interactions energy: -293.683 where: short stacking energy: -103.544 Base-Backbone interact. energy: 1.761 local terms energy: -116.472376 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -369.816728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.816728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.315261 (E_RNA) where: Base-Base interactions energy: -282.336 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.352 local terms energy: -101.627618 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 14.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -489.595450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560347 (E_RNA) where: Base-Base interactions energy: -354.549 where: short stacking energy: -129.487 Base-Backbone interact. energy: -0.869 local terms energy: -137.141633 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -470.334652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.334652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.861505 (E_RNA) where: Base-Base interactions energy: -344.978 where: short stacking energy: -115.844 Base-Backbone interact. energy: 2.160 local terms energy: -131.043142 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 3.527 (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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -471.418358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.418358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.873980 (E_RNA) where: Base-Base interactions energy: -354.083 where: short stacking energy: -122.281 Base-Backbone interact. energy: -0.100 local terms energy: -121.690624 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -496.185552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.185552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163047 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -132.227 Base-Backbone interact. energy: -0.631 local terms energy: -143.433244 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 4.977 (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: 10 Temperature: 1.100000 Total energy: -472.874020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.874020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.952803 (E_RNA) where: Base-Base interactions energy: -348.582 where: short stacking energy: -131.306 Base-Backbone interact. energy: 0.365 local terms energy: -129.735299 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -415.021466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.021466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.066656 (E_RNA) where: Base-Base interactions energy: -311.234 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.232 local terms energy: -112.601265 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 9.045 (S_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: 10 Temperature: 1.200000 Total energy: -493.058252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.058252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.115070 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.349 local terms energy: -137.631717 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -339.637543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.637543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.744177 (E_RNA) where: Base-Base interactions energy: -251.440 where: short stacking energy: -91.708 Base-Backbone interact. energy: -1.080 local terms energy: -104.224467 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 17.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -405.660788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.660788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.574857 (E_RNA) where: Base-Base interactions energy: -295.790 where: short stacking energy: -107.576 Base-Backbone interact. energy: -0.024 local terms energy: -119.760665 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -367.086326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.086326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797927 (E_RNA) where: Base-Base interactions energy: -276.481 where: short stacking energy: -100.140 Base-Backbone interact. energy: -0.037 local terms energy: -104.279985 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 13.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -494.967035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.626678 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.799 local terms energy: -137.756776 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -35.820 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -479.770342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.770342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.395240 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.526 local terms energy: -139.662512 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -466.284404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.284404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349931 (E_RNA) where: Base-Base interactions energy: -343.063 where: short stacking energy: -118.544 Base-Backbone interact. energy: 2.086 local terms energy: -128.372560 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -28.835 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: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -514.176925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425461 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.428 local terms energy: -126.519282 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -38.632 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -499.658853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.658853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.709627 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.403 local terms energy: -140.570481 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 10.051 (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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -492.946288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.946288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511565 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -136.354 Base-Backbone interact. energy: -1.361 local terms energy: -124.935046 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -40.210 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -423.986336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.986336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.830567 (E_RNA) where: Base-Base interactions energy: -308.674 where: short stacking energy: -110.999 Base-Backbone interact. energy: 0.309 local terms energy: -125.465717 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 9.844 (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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -404.885050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.885050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.522121 (E_RNA) where: Base-Base interactions energy: -297.431 where: short stacking energy: -107.012 Base-Backbone interact. energy: 1.462 local terms energy: -113.552337 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -341.801246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.679482 (E_RNA) where: Base-Base interactions energy: -252.977 where: short stacking energy: -94.073 Base-Backbone interact. energy: -1.755 local terms energy: -96.947332 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 9.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -357.702735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.702735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.004988 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -88.098 Base-Backbone interact. energy: -0.242 local terms energy: -111.260014 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 18.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -502.887141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.887141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.816249 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.654 local terms energy: -145.018939 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -36.991 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -478.756376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.756376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.894439 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.578 local terms energy: -132.276152 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -520.540395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.540395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072301 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.640 local terms energy: -139.850980 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -40.950 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -437.495989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.495989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.301898 (E_RNA) where: Base-Base interactions energy: -319.901 where: short stacking energy: -113.297 Base-Backbone interact. energy: 4.423 local terms energy: -130.823434 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 8.806 (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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -509.912958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.912958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.387536 (E_RNA) where: Base-Base interactions energy: -386.718 where: short stacking energy: -143.444 Base-Backbone interact. energy: 1.071 local terms energy: -125.740760 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -40.226 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -476.577233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.577233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.856254 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.805 local terms energy: -126.169159 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -38.701 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: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -432.905394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.905394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.232685 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -107.831 Base-Backbone interact. energy: -0.425 local terms energy: -120.964586 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -428.034339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.034339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.799539 (E_RNA) where: Base-Base interactions energy: -302.515 where: short stacking energy: -114.546 Base-Backbone interact. energy: 0.258 local terms energy: -131.542534 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -349.211589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.211589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.170571 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -89.342 Base-Backbone interact. energy: -1.392 local terms energy: -103.449000 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -349.583130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.583130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.171925 (E_RNA) where: Base-Base interactions energy: -252.980 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.404 local terms energy: -103.787737 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -498.599214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.599214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.951845 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.884 local terms energy: -134.512853 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 4.353 (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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -523.084221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.084221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.940968 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.636 local terms energy: -142.691578 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -480.121363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.465457 (E_RNA) where: Base-Base interactions energy: -351.492 where: short stacking energy: -131.321 Base-Backbone interact. energy: -0.190 local terms energy: -132.782776 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -535.438949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.438949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.877854 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.522 local terms energy: -140.989071 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -436.365182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.365182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.313411 (E_RNA) where: Base-Base interactions energy: -313.576 where: short stacking energy: -110.849 Base-Backbone interact. energy: 1.752 local terms energy: -131.489033 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -481.981440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.981440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357967 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -133.731 Base-Backbone interact. energy: -1.392 local terms energy: -136.269555 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -459.848767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.848767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.941408 (E_RNA) where: Base-Base interactions energy: -331.060 where: short stacking energy: -114.389 Base-Backbone interact. energy: 0.025 local terms energy: -135.907200 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -423.399438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.399438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.688042 (E_RNA) where: Base-Base interactions energy: -302.357 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.052 local terms energy: -126.278869 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 5.289 (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: 13 Temperature: 1.300000 Total energy: -346.626860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.626860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.505481 (E_RNA) where: Base-Base interactions energy: -258.944 where: short stacking energy: -84.584 Base-Backbone interact. energy: -0.534 local terms energy: -94.027855 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 6.879 (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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -360.576101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.447365 (E_RNA) where: Base-Base interactions energy: -259.350 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.501 local terms energy: -117.596550 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 16.871 (S_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: 14 Temperature: 0.900000 Total energy: -540.426029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.426029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.872994 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.239 local terms energy: -140.456698 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -484.501575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.501575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.143952 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.395 local terms energy: -140.119828 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -535.361457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.361457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.753136 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.416 local terms energy: -133.043513 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -463.108197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.108197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799577 (E_RNA) where: Base-Base interactions energy: -342.063 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.289 local terms energy: -126.165473 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -504.502731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.502731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186493 (E_RNA) where: Base-Base interactions energy: -366.797 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.307 local terms energy: -145.082452 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -436.753708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.753708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.780340 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -107.059 Base-Backbone interact. energy: 1.594 local terms energy: -114.622504 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -449.548425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.548425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.730730 (E_RNA) where: Base-Base interactions energy: -340.388 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.369 local terms energy: -115.973181 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -435.280738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.280738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.136359 (E_RNA) where: Base-Base interactions energy: -317.940 where: short stacking energy: -109.253 Base-Backbone interact. energy: 1.983 local terms energy: -124.179381 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 4.856 (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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -374.777452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.777452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.817437 (E_RNA) where: Base-Base interactions energy: -267.242 where: short stacking energy: -81.462 Base-Backbone interact. energy: 2.893 local terms energy: -122.468725 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 12.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -342.031620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.031620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.215379 (E_RNA) where: Base-Base interactions energy: -258.939 where: short stacking energy: -79.413 Base-Backbone interact. energy: -1.699 local terms energy: -93.577792 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 12.184 (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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -545.483350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.384916 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.306 local terms energy: -150.059615 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -545.582020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.582020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305256 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -146.648 Base-Backbone interact. energy: -1.446 local terms energy: -146.506178 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -40.643 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -478.896208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.896208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107029 (E_RNA) where: Base-Base interactions energy: -355.477 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.738 local terms energy: -130.694129 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -501.481919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.481919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.577986 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.759 local terms energy: -132.858592 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -444.416179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.416179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.888371 (E_RNA) where: Base-Base interactions energy: -331.478 where: short stacking energy: -116.024 Base-Backbone interact. energy: 2.048 local terms energy: -120.459084 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -456.042732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.042732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.352889 (E_RNA) where: Base-Base interactions energy: -338.802 where: short stacking energy: -108.939 Base-Backbone interact. energy: -0.095 local terms energy: -121.921650 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -421.887744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.887744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.277988 (E_RNA) where: Base-Base interactions energy: -317.353 where: short stacking energy: -121.983 Base-Backbone interact. energy: 5.821 local terms energy: -115.746595 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -444.544061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.544061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.682424 (E_RNA) where: Base-Base interactions energy: -339.983 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.559 local terms energy: -111.140691 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -383.067299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.067299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.869415 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.243 local terms energy: -111.058689 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 10.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -359.160859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.160859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.416148 (E_RNA) where: Base-Base interactions energy: -263.831 where: short stacking energy: -96.166 Base-Backbone interact. energy: 0.264 local terms energy: -107.848833 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 12.255 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -554.988654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291928 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.455 local terms energy: -142.945801 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -44.783 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: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -537.690164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.624549 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.261 local terms energy: -136.310629 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -518.085635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.085635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.684105 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.884 local terms energy: -138.140403 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -477.800652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.648390 (E_RNA) where: Base-Base interactions energy: -342.339 where: short stacking energy: -118.723 Base-Backbone interact. energy: -1.356 local terms energy: -143.953533 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 9.848 (S_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: 16 Temperature: 1.100000 Total energy: -458.485646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.485646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.849736 (E_RNA) where: Base-Base interactions energy: -331.695 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.230 local terms energy: -133.431060 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -439.808968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.808968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.133887 (E_RNA) where: Base-Base interactions energy: -331.605 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.104 local terms energy: -116.424897 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -431.843194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.843194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.714975 (E_RNA) where: Base-Base interactions energy: -312.192 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.630 local terms energy: -122.893388 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -402.309529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.309529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.864757 (E_RNA) where: Base-Base interactions energy: -293.497 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.908 local terms energy: -117.460086 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 9.555 (S_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: 16 Temperature: 1.300000 Total energy: -361.471086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.471086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.342447 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -97.849 Base-Backbone interact. energy: -0.064 local terms energy: -105.863353 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -338.495630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.495630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.904198 (E_RNA) where: Base-Base interactions energy: -268.335 where: short stacking energy: -97.469 Base-Backbone interact. energy: -1.484 local terms energy: -88.084963 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 19.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -552.947698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.947698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020411 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -148.658 Base-Backbone interact. energy: 1.348 local terms energy: -142.661235 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -44.040 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: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.127515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916835 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.485 local terms energy: -149.047526 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -516.771586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.771586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859282 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.618 local terms energy: -143.020317 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -495.081359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.081359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.430346 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -134.518 Base-Backbone interact. energy: -1.737 local terms energy: -132.192090 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -455.947882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.947882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.467977 (E_RNA) where: Base-Base interactions energy: -340.229 where: short stacking energy: -132.261 Base-Backbone interact. energy: -0.585 local terms energy: -123.911922 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -445.262774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.262774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.159987 (E_RNA) where: Base-Base interactions energy: -318.529 where: short stacking energy: -116.855 Base-Backbone interact. energy: 0.740 local terms energy: -134.371025 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 6.897 (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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -410.033295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.033295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.619778 (E_RNA) where: Base-Base interactions energy: -312.106 where: short stacking energy: -114.041 Base-Backbone interact. energy: 1.789 local terms energy: -103.302732 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -403.706143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.706143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.537515 (E_RNA) where: Base-Base interactions energy: -297.753 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.374 local terms energy: -115.410066 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 9.831 (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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -380.221562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.221562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.084610 (E_RNA) where: Base-Base interactions energy: -267.691 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.316 local terms energy: -120.077943 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -362.637600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.637600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.274399 (E_RNA) where: Base-Base interactions energy: -263.246 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.813 local terms energy: -113.215357 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 14.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -548.528773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.528773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.708457 (E_RNA) where: Base-Base interactions energy: -396.077 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.261 local terms energy: -153.370407 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -534.667648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.667648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890382 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.369 local terms energy: -135.800475 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -503.999263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.999263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.781208 (E_RNA) where: Base-Base interactions energy: -374.770 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.598 local terms energy: -133.783931 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -512.383338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.335306 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.345 local terms energy: -140.229423 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 4.952 (S_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: -431.560793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.560793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.073943 (E_RNA) where: Base-Base interactions energy: -309.213 where: short stacking energy: -115.649 Base-Backbone interact. energy: 5.057 local terms energy: -133.918879 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -444.371292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.371292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.692461 (E_RNA) where: Base-Base interactions energy: -338.265 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.056 local terms energy: -116.438035 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -420.371174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.371174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.062843 (E_RNA) where: Base-Base interactions energy: -303.674 where: short stacking energy: -103.456 Base-Backbone interact. energy: 1.308 local terms energy: -127.696428 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -411.222276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.222276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.835602 (E_RNA) where: Base-Base interactions energy: -301.926 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.066 local terms energy: -119.844010 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 10.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -372.224462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.224462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.314791 (E_RNA) where: Base-Base interactions energy: -261.548 where: short stacking energy: -97.821 Base-Backbone interact. energy: 0.220 local terms energy: -119.986326 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -369.989704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.989704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154839 (E_RNA) where: Base-Base interactions energy: -273.213 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.219 local terms energy: -108.722781 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 12.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -554.451080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.451080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578828 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.460 local terms energy: -144.517097 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -543.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.767910 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.236 local terms energy: -145.556726 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -502.209108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.209108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.962276 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -136.208 Base-Backbone interact. energy: -1.205 local terms energy: -136.625446 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -507.144800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.144800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.170174 (E_RNA) where: Base-Base interactions energy: -376.472 where: short stacking energy: -142.866 Base-Backbone interact. energy: 1.156 local terms energy: -139.854443 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -462.322621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.322621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344235 (E_RNA) where: Base-Base interactions energy: -345.585 where: short stacking energy: -125.614 Base-Backbone interact. energy: 3.462 local terms energy: -127.221462 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -425.598188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.598188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.709270 (E_RNA) where: Base-Base interactions energy: -305.787 where: short stacking energy: -112.360 Base-Backbone interact. energy: 0.559 local terms energy: -131.480459 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -432.105364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.105364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.007556 (E_RNA) where: Base-Base interactions energy: -321.891 where: short stacking energy: -102.299 Base-Backbone interact. energy: -0.310 local terms energy: -113.807024 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -421.913537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.913537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.675767 (E_RNA) where: Base-Base interactions energy: -315.798 where: short stacking energy: -121.914 Base-Backbone interact. energy: 0.311 local terms energy: -123.189155 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 16.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -392.430092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.430092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.292055 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -99.565 Base-Backbone interact. energy: 0.960 local terms energy: -113.151652 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -370.328433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.328433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.216041 (E_RNA) where: Base-Base interactions energy: -281.600 where: short stacking energy: -104.703 Base-Backbone interact. energy: -1.578 local terms energy: -103.038450 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 15.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -562.604592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.521356 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -146.157 Base-Backbone interact. energy: -0.500 local terms energy: -151.178226 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -42.989 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -547.971115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.055260 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.232 local terms energy: -149.758956 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -507.594207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.594207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.730297 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.272 local terms energy: -150.163627 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -40.142 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -497.135012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.135012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.755691 (E_RNA) where: Base-Base interactions energy: -369.084 where: short stacking energy: -135.149 Base-Backbone interact. energy: -1.640 local terms energy: -131.032013 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -40.736 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -459.455263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.455263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.741296 (E_RNA) where: Base-Base interactions energy: -351.037 where: short stacking energy: -115.877 Base-Backbone interact. energy: 2.049 local terms energy: -121.753278 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 11.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -427.459368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.459368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.982548 (E_RNA) where: Base-Base interactions energy: -307.106 where: short stacking energy: -107.024 Base-Backbone interact. energy: 1.854 local terms energy: -131.730678 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -425.344283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.344283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.676187 (E_RNA) where: Base-Base interactions energy: -314.932 where: short stacking energy: -120.453 Base-Backbone interact. energy: 0.012 local terms energy: -122.756171 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -419.335650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.335650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.958908 (E_RNA) where: Base-Base interactions energy: -311.223 where: short stacking energy: -114.630 Base-Backbone interact. energy: 0.896 local terms energy: -115.631521 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -393.511796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.511796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.220959 (E_RNA) where: Base-Base interactions energy: -294.681 where: short stacking energy: -114.623 Base-Backbone interact. energy: -1.367 local terms energy: -110.173241 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -354.651291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.651291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.179198 (E_RNA) where: Base-Base interactions energy: -264.602 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.393 local terms energy: -102.183572 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 12.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -545.749778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.345165 (E_RNA) where: Base-Base interactions energy: -393.898 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.291 local terms energy: -154.155927 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -544.332522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.964727 (E_RNA) where: Base-Base interactions energy: -401.916 where: short stacking energy: -148.755 Base-Backbone interact. energy: 0.080 local terms energy: -145.129409 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -43.911 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -506.157403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.157403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.530312 (E_RNA) where: Base-Base interactions energy: -367.614 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.652 local terms energy: -142.264403 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -476.486984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.486984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.952770 (E_RNA) where: Base-Base interactions energy: -346.155 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.363 local terms energy: -135.434349 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 5.466 (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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -474.478230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.478230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.650807 (E_RNA) where: Base-Base interactions energy: -353.642 where: short stacking energy: -136.406 Base-Backbone interact. energy: 0.838 local terms energy: -131.847110 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -444.434119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.434119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.642361 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -118.982 Base-Backbone interact. energy: -0.960 local terms energy: -138.537546 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 13.208 (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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -431.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.403747 (E_RNA) where: Base-Base interactions energy: -322.937 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.774 local terms energy: -118.693080 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 11.055 (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: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -412.684260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.684260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.962695 (E_RNA) where: Base-Base interactions energy: -327.075 where: short stacking energy: -116.801 Base-Backbone interact. energy: 0.389 local terms energy: -100.277052 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 14.278 (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: 21 Temperature: 1.300000 Total energy: -407.812283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.812283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.651486 (E_RNA) where: Base-Base interactions energy: -309.454 where: short stacking energy: -114.050 Base-Backbone interact. energy: 0.317 local terms energy: -105.514362 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -2.284 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -340.091169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.091169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.452316 (E_RNA) where: Base-Base interactions energy: -231.910 where: short stacking energy: -72.243 Base-Backbone interact. energy: 2.071 local terms energy: -119.613337 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -540.912755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.912755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.691149 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.293 local terms energy: -142.406098 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -43.463 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: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -546.563816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.563816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.928301 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.025 local terms energy: -149.792517 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 4.364 (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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -501.199772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.199772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.638804 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -130.763 Base-Backbone interact. energy: -0.924 local terms energy: -146.038445 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -463.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911340 (E_RNA) where: Base-Base interactions energy: -334.175 where: short stacking energy: -119.843 Base-Backbone interact. energy: 1.764 local terms energy: -135.500604 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -32.018 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -486.752846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.752846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.361346 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -127.325 Base-Backbone interact. energy: -1.857 local terms energy: -127.576578 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -456.997150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.997150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.631807 (E_RNA) where: Base-Base interactions energy: -333.825 where: short stacking energy: -122.222 Base-Backbone interact. energy: -1.052 local terms energy: -127.754558 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -415.396652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.396652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.222172 (E_RNA) where: Base-Base interactions energy: -300.337 where: short stacking energy: -119.087 Base-Backbone interact. energy: -1.535 local terms energy: -124.350376 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -417.185752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.185752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.639593 (E_RNA) where: Base-Base interactions energy: -310.215 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.283 local terms energy: -113.141977 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -418.282046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.282046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.184420 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -112.156 Base-Backbone interact. energy: -0.011 local terms energy: -127.100427 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -356.690627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.690627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.411334 (E_RNA) where: Base-Base interactions energy: -267.441 where: short stacking energy: -88.710 Base-Backbone interact. energy: 2.881 local terms energy: -97.851511 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 5.721 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -549.117868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.117868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.709133 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.262 local terms energy: -144.498373 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -545.872930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.872930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434370 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.428 local terms energy: -148.931294 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -505.617010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.617010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.068335 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.079 local terms energy: -148.184682 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -507.419946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.419946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.815708 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -145.734 Base-Backbone interact. energy: 0.130 local terms energy: -146.004639 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 4.396 (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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -467.165508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.165508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.158886 (E_RNA) where: Base-Base interactions energy: -333.802 where: short stacking energy: -118.257 Base-Backbone interact. energy: 0.146 local terms energy: -140.503440 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -460.652041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.229108 (E_RNA) where: Base-Base interactions energy: -332.464 where: short stacking energy: -116.555 Base-Backbone interact. energy: -2.705 local terms energy: -133.973631 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -427.614814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.614814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.360941 (E_RNA) where: Base-Base interactions energy: -308.881 where: short stacking energy: -117.431 Base-Backbone interact. energy: 1.240 local terms energy: -129.719873 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -402.524239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.524239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.886430 (E_RNA) where: Base-Base interactions energy: -289.300 where: short stacking energy: -113.988 Base-Backbone interact. energy: 1.279 local terms energy: -121.865519 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -398.573570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.573570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.902448 (E_RNA) where: Base-Base interactions energy: -311.158 where: short stacking energy: -107.814 Base-Backbone interact. energy: 1.207 local terms energy: -97.951392 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -368.618566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.618566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.473070 (E_RNA) where: Base-Base interactions energy: -278.820 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.418 local terms energy: -98.235382 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -562.575628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566627 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -146.522 Base-Backbone interact. energy: 0.620 local terms energy: -154.380881 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -44.344 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -544.505944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.505944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.546439 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.169 local terms energy: -145.570963 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -521.176216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.176216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.298057 (E_RNA) where: Base-Base interactions energy: -379.525 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.546 local terms energy: -149.226227 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -492.061129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.061129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045722 (E_RNA) where: Base-Base interactions energy: -356.066 where: short stacking energy: -137.340 Base-Backbone interact. energy: 2.036 local terms energy: -143.015929 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -40.110 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: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -478.262081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.262081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.600100 (E_RNA) where: Base-Base interactions energy: -353.869 where: short stacking energy: -137.462 Base-Backbone interact. energy: 0.166 local terms energy: -136.908952 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -453.565812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.565812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.300162 (E_RNA) where: Base-Base interactions energy: -332.122 where: short stacking energy: -123.989 Base-Backbone interact. energy: -1.035 local terms energy: -125.143798 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -419.255506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.255506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.173809 (E_RNA) where: Base-Base interactions energy: -304.383 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.851 local terms energy: -122.940468 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -385.599707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.599707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.701334 (E_RNA) where: Base-Base interactions energy: -296.321 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.848 local terms energy: -96.532874 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -396.088893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.088893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.514672 (E_RNA) where: Base-Base interactions energy: -294.610 where: short stacking energy: -109.085 Base-Backbone interact. energy: -0.535 local terms energy: -108.369069 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -336.297170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.297170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.253551 (E_RNA) where: Base-Base interactions energy: -251.775 where: short stacking energy: -103.152 Base-Backbone interact. energy: 5.798 local terms energy: -99.276729 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 8.956 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -558.377645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.292307 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -148.380 Base-Backbone interact. energy: -1.156 local terms energy: -151.685879 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -43.799 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -523.909435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.909435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867880 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.837 local terms energy: -150.081996 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -543.122519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.122519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648843 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.162 local terms energy: -143.564588 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -491.227799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.227799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.812176 (E_RNA) where: Base-Base interactions energy: -362.637 where: short stacking energy: -131.205 Base-Backbone interact. energy: -1.007 local terms energy: -134.168437 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -479.513420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.513420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.845077 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -131.014 Base-Backbone interact. energy: -1.308 local terms energy: -130.919714 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -483.555091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.555091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.583310 (E_RNA) where: Base-Base interactions energy: -373.307 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.448 local terms energy: -110.827642 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -443.191148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.191148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.650752 (E_RNA) where: Base-Base interactions energy: -339.234 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.544 local terms energy: -122.872062 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 19.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -398.035467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.035467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.375885 (E_RNA) where: Base-Base interactions energy: -287.406 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.742 local terms energy: -122.228247 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 12.340 (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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -412.774073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.774073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.876395 (E_RNA) where: Base-Base interactions energy: -308.268 where: short stacking energy: -103.190 Base-Backbone interact. energy: -1.761 local terms energy: -109.847628 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 7.102 (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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -332.872110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.872110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.670234 (E_RNA) where: Base-Base interactions energy: -243.950 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.910 local terms energy: -103.810932 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 15.798 (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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -531.671214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.671214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615274 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.188 local terms energy: -150.728318 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -542.318876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.318876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.963248 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.427 local terms energy: -135.730439 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -41.687 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -495.496205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.722332 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.977 local terms energy: -124.727175 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 6.226 (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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -536.765701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.773791 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -145.516 Base-Backbone interact. energy: 2.189 local terms energy: -144.596343 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -510.439854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.439854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.845314 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -130.083 Base-Backbone interact. energy: 1.921 local terms energy: -137.296028 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -479.939813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.939813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.838432 (E_RNA) where: Base-Base interactions energy: -361.408 where: short stacking energy: -134.180 Base-Backbone interact. energy: -0.778 local terms energy: -123.652384 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -428.552542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.552542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.086635 (E_RNA) where: Base-Base interactions energy: -312.495 where: short stacking energy: -115.775 Base-Backbone interact. energy: 3.103 local terms energy: -126.693927 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -393.194648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.194648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.885958 (E_RNA) where: Base-Base interactions energy: -298.617 where: short stacking energy: -108.660 Base-Backbone interact. energy: -0.460 local terms energy: -104.808320 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 10.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -382.498790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.498790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.811405 (E_RNA) where: Base-Base interactions energy: -270.743 where: short stacking energy: -93.819 Base-Backbone interact. energy: 0.006 local terms energy: -119.074177 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 7.313 (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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -341.860592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.860592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.141139 (E_RNA) where: Base-Base interactions energy: -245.327 where: short stacking energy: -91.649 Base-Backbone interact. energy: -1.084 local terms energy: -104.730205 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 9.281 (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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -544.552786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.153642 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -148.038 Base-Backbone interact. energy: -1.378 local terms energy: -146.348635 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -547.653879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.653879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805481 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.374 local terms energy: -148.043487 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -43.406 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -497.199446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.414416 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -134.684 Base-Backbone interact. energy: -1.652 local terms energy: -138.069365 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 6.215 (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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -527.711565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.711565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.215720 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.620 local terms energy: -144.003291 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -506.500830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.500830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.149167 (E_RNA) where: Base-Base interactions energy: -378.686 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.750 local terms energy: -129.712718 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -488.601296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.601296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.374575 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.998 local terms energy: -133.632891 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 3.773 (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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -423.117825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.117825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.671872 (E_RNA) where: Base-Base interactions energy: -313.334 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.407 local terms energy: -119.930131 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -425.710478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.710478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.208277 (E_RNA) where: Base-Base interactions energy: -324.552 where: short stacking energy: -124.973 Base-Backbone interact. energy: 3.441 local terms energy: -117.097012 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 12.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -367.042613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.301301 (E_RNA) where: Base-Base interactions energy: -269.001 where: short stacking energy: -96.872 Base-Backbone interact. energy: -0.819 local terms energy: -108.481417 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -309.975267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.975267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.956033 (E_RNA) where: Base-Base interactions energy: -219.494 where: short stacking energy: -85.409 Base-Backbone interact. energy: -2.233 local terms energy: -101.229613 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 12.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -551.633758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.615807 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.554 local terms energy: -154.279293 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -531.040594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.040594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.506010 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -142.188 Base-Backbone interact. energy: -1.117 local terms energy: -140.091138 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -541.865054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.865054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060374 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.128 local terms energy: -150.183273 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 3.195 (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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -502.274613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.274613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431438 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.740 local terms energy: -135.639770 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -497.548853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.548853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.796530 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -142.456 Base-Backbone interact. energy: -1.570 local terms energy: -133.062258 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 5.248 (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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -494.552315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259208 (E_RNA) where: Base-Base interactions energy: -364.969 where: short stacking energy: -124.511 Base-Backbone interact. energy: 0.154 local terms energy: -131.444441 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -33.872 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: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -456.096504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.096504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085436 (E_RNA) where: Base-Base interactions energy: -344.299 where: short stacking energy: -124.820 Base-Backbone interact. energy: -0.417 local terms energy: -116.369476 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 4.989 (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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -399.870792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.870792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.605310 (E_RNA) where: Base-Base interactions energy: -301.065 where: short stacking energy: -103.485 Base-Backbone interact. energy: -1.735 local terms energy: -105.805761 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 8.735 (S_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: 28 Temperature: 1.300000 Total energy: -407.012966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.012966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.241965 (E_RNA) where: Base-Base interactions energy: -309.768 where: short stacking energy: -114.178 Base-Backbone interact. energy: -0.318 local terms energy: -105.155910 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -306.853436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.853436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.488357 (E_RNA) where: Base-Base interactions energy: -230.500 where: short stacking energy: -82.129 Base-Backbone interact. energy: -2.042 local terms energy: -88.946982 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 14.635 (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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -555.817026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.817026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897804 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -146.606 Base-Backbone interact. energy: 1.618 local terms energy: -152.703561 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -42.502 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -544.209603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395909 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.576 local terms energy: -153.587296 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -522.301614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241278 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.448 local terms energy: -145.348765 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -501.937803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.937803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.578461 (E_RNA) where: Base-Base interactions energy: -368.306 where: short stacking energy: -140.820 Base-Backbone interact. energy: -1.374 local terms energy: -134.898320 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -474.908380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.861058 (E_RNA) where: Base-Base interactions energy: -355.179 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.555 local terms energy: -129.127097 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -479.262362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.262362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.075775 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -133.798 Base-Backbone interact. energy: 9.011 local terms energy: -113.030391 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -452.997636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.997636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.414670 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.119 local terms energy: -124.624377 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -414.393081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.985729 (E_RNA) where: Base-Base interactions energy: -300.316 where: short stacking energy: -105.076 Base-Backbone interact. energy: 0.120 local terms energy: -119.789819 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -378.570685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.570685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.628860 (E_RNA) where: Base-Base interactions energy: -282.742 where: short stacking energy: -88.642 Base-Backbone interact. energy: -0.326 local terms energy: -104.560842 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -333.158440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.158440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.586902 (E_RNA) where: Base-Base interactions energy: -253.127 where: short stacking energy: -74.916 Base-Backbone interact. energy: 0.732 local terms energy: -89.192009 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 8.428 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -568.479406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.479406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087541 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.619 local terms energy: -151.785469 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -44.999 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -558.397267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792791 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.002 local terms energy: -156.632872 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -44.671 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -506.311004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.311004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995424 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -134.305 Base-Backbone interact. energy: -1.862 local terms energy: -136.646119 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 3.684 (S_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: 30 Temperature: 1.050000 Total energy: -508.975861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.975861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.110067 (E_RNA) where: Base-Base interactions energy: -363.694 where: short stacking energy: -140.950 Base-Backbone interact. energy: -1.031 local terms energy: -148.384684 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.470 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: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -491.288517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.288517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.013733 (E_RNA) where: Base-Base interactions energy: -351.759 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.074 local terms energy: -141.181004 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -466.292836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.292836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.371812 (E_RNA) where: Base-Base interactions energy: -340.517 where: short stacking energy: -128.228 Base-Backbone interact. energy: 1.659 local terms energy: -135.513686 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 8.079 (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: 30 Temperature: 1.200000 Total energy: -415.266087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.751383 (E_RNA) where: Base-Base interactions energy: -304.132 where: short stacking energy: -106.537 Base-Backbone interact. energy: -1.992 local terms energy: -116.627412 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 7.485 (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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -448.737038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.737038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661919 (E_RNA) where: Base-Base interactions energy: -324.896 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.153 local terms energy: -132.663239 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -382.018861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.018861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.192289 (E_RNA) where: Base-Base interactions energy: -282.378 where: short stacking energy: -97.015 Base-Backbone interact. energy: -0.147 local terms energy: -105.668072 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -350.096908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.096908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.912258 (E_RNA) where: Base-Base interactions energy: -256.321 where: short stacking energy: -89.760 Base-Backbone interact. energy: -1.192 local terms energy: -102.399153 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -561.333932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.333932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505151 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -144.394 Base-Backbone interact. energy: 0.600 local terms energy: -149.918749 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -511.200998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.200998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.386802 (E_RNA) where: Base-Base interactions energy: -372.900 where: short stacking energy: -137.244 Base-Backbone interact. energy: -1.305 local terms energy: -142.181041 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 5.186 (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: 31 Temperature: 1.000000 Total energy: -545.867442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690422 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.292 local terms energy: -147.842494 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -46.616 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -508.321708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.321708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.428417 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.513 local terms energy: -145.920103 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 5.107 (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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -492.708986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.708986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.933154 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.007 local terms energy: -143.099724 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.930 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -485.511209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.511209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.336955 (E_RNA) where: Base-Base interactions energy: -361.139 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.082 local terms energy: -133.116835 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -423.220556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.220556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.038610 (E_RNA) where: Base-Base interactions energy: -296.889 where: short stacking energy: -108.696 Base-Backbone interact. energy: 1.996 local terms energy: -136.145654 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -448.458500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.458500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.326532 (E_RNA) where: Base-Base interactions energy: -348.110 where: short stacking energy: -115.244 Base-Backbone interact. energy: -0.067 local terms energy: -101.149718 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -30.260 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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -392.195469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.195469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.663884 (E_RNA) where: Base-Base interactions energy: -289.434 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.583 local terms energy: -112.971535 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -372.411062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.411062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.677343 (E_RNA) where: Base-Base interactions energy: -277.953 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.280 local terms energy: -101.443623 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -557.935701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838494 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.975 local terms energy: -146.325215 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -503.986338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.986338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.530910 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -142.089 Base-Backbone interact. energy: -2.538 local terms energy: -142.079000 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -548.199875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757795 (E_RNA) where: Base-Base interactions energy: -402.774 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.505 local terms energy: -145.478256 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -44.414 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -499.472607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.513458 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -131.505 Base-Backbone interact. energy: -0.656 local terms energy: -139.302350 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -474.024436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.024436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.481417 (E_RNA) where: Base-Base interactions energy: -343.791 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.575 local terms energy: -141.115455 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 11.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -489.131630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.924864 (E_RNA) where: Base-Base interactions energy: -358.498 where: short stacking energy: -132.466 Base-Backbone interact. energy: 0.376 local terms energy: -137.801986 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -452.620116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.620116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.812155 (E_RNA) where: Base-Base interactions energy: -334.894 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.428 local terms energy: -121.490247 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -398.878408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.878408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.763880 (E_RNA) where: Base-Base interactions energy: -304.869 where: short stacking energy: -101.061 Base-Backbone interact. energy: 0.859 local terms energy: -100.754483 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -396.871480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.871480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.194673 (E_RNA) where: Base-Base interactions energy: -282.124 where: short stacking energy: -90.110 Base-Backbone interact. energy: 1.771 local terms energy: -122.841275 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -360.056303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.056303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.024441 (E_RNA) where: Base-Base interactions energy: -273.556 where: short stacking energy: -92.633 Base-Backbone interact. energy: -0.036 local terms energy: -94.540356 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -557.857648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913970 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -144.880 Base-Backbone interact. energy: 2.128 local terms energy: -145.264207 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -562.373133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.373133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.772994 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.283 local terms energy: -153.155783 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -499.772774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.772774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126427 (E_RNA) where: Base-Base interactions energy: -365.111 where: short stacking energy: -142.192 Base-Backbone interact. energy: -1.664 local terms energy: -138.351797 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -508.594104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.594104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.466028 (E_RNA) where: Base-Base interactions energy: -372.176 where: short stacking energy: -142.825 Base-Backbone interact. energy: -1.440 local terms energy: -141.849599 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 6.872 (S_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: -481.217314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.217314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.812311 (E_RNA) where: Base-Base interactions energy: -362.036 where: short stacking energy: -131.816 Base-Backbone interact. energy: -1.649 local terms energy: -126.127461 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -485.883830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.883830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099184 (E_RNA) where: Base-Base interactions energy: -362.205 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.003 local terms energy: -125.891525 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -35.556 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -474.625009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.625009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335643 (E_RNA) where: Base-Base interactions energy: -349.497 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.078 local terms energy: -127.759782 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -39.123 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -379.492197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.492197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.988802 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -92.536 Base-Backbone interact. energy: -0.029 local terms energy: -116.402479 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -346.046066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.046066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.306982 (E_RNA) where: Base-Base interactions energy: -253.705 where: short stacking energy: -92.775 Base-Backbone interact. energy: 1.881 local terms energy: -103.483222 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -350.372901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.372901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.849487 (E_RNA) where: Base-Base interactions energy: -270.092 where: short stacking energy: -98.657 Base-Backbone interact. energy: 0.555 local terms energy: -94.210264 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 11.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -578.252195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671654 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.004 local terms energy: -160.236973 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.142 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -546.838158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.838158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609964 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -149.131 Base-Backbone interact. energy: 0.365 local terms energy: -139.599127 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -42.459 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: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -512.395501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.568328 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.975 local terms energy: -140.229912 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -39.497 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -506.430631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.430631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.403117 (E_RNA) where: Base-Base interactions energy: -362.072 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.238 local terms energy: -146.093682 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -487.103087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.103087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721113 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -136.682 Base-Backbone interact. energy: 0.671 local terms energy: -136.384328 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -483.525996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.525996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.676672 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -128.491 Base-Backbone interact. energy: -0.714 local terms energy: -123.927640 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -37.180 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -492.204977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.204977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.633865 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.026 local terms energy: -136.089403 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -408.690721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.690721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.649033 (E_RNA) where: Base-Base interactions energy: -294.806 where: short stacking energy: -104.545 Base-Backbone interact. energy: 0.345 local terms energy: -120.188262 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 5.958 (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: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -388.569845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.569845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.903416 (E_RNA) where: Base-Base interactions energy: -285.551 where: short stacking energy: -94.165 Base-Backbone interact. energy: 7.541 local terms energy: -124.680665 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 12.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -350.420142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.420142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.347580 (E_RNA) where: Base-Base interactions energy: -256.511 where: short stacking energy: -92.091 Base-Backbone interact. energy: 0.116 local terms energy: -103.952925 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 9.927 (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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -580.582505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807994 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.005 local terms energy: -158.890860 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -545.211196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.211196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429150 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.762 local terms energy: -149.004573 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -506.145159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166777 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.439 local terms energy: -140.660000 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 5.022 (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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -517.984620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.984620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.971561 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -143.648 Base-Backbone interact. energy: -1.049 local terms energy: -142.594281 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -502.533845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.533845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.869755 (E_RNA) where: Base-Base interactions energy: -361.545 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.863 local terms energy: -145.461981 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -496.514806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.514806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.210656 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -137.678 Base-Backbone interact. energy: 3.319 local terms energy: -130.779737 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -38.973 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -480.850755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.850755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.930885 (E_RNA) where: Base-Base interactions energy: -352.904 where: short stacking energy: -137.324 Base-Backbone interact. energy: 0.230 local terms energy: -133.256938 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -410.582893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.582893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.573743 (E_RNA) where: Base-Base interactions energy: -315.726 where: short stacking energy: -110.217 Base-Backbone interact. energy: 1.196 local terms energy: -104.683881 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -384.804087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.075222 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.273 local terms energy: -117.702001 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -334.820302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.820302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.179044 (E_RNA) where: Base-Base interactions energy: -238.835 where: short stacking energy: -82.967 Base-Backbone interact. energy: 3.092 local terms energy: -108.436208 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -581.512432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363640 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.003 local terms energy: -159.274652 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.237 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -537.329016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.329016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.128481 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.227 local terms energy: -152.455872 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -41.720 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -519.077819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.077819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.419828 (E_RNA) where: Base-Base interactions energy: -378.409 where: short stacking energy: -135.908 Base-Backbone interact. energy: -2.088 local terms energy: -141.921961 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.725 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -514.296735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.296735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.389382 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.303 local terms energy: -144.769620 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -504.121591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.121591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.311489 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.870 local terms energy: -132.211628 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -38.190 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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -466.278399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.278399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265275 (E_RNA) where: Base-Base interactions energy: -342.856 where: short stacking energy: -126.383 Base-Backbone interact. energy: 1.311 local terms energy: -139.720873 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 14.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -469.763300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.763300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.296512 (E_RNA) where: Base-Base interactions energy: -342.859 where: short stacking energy: -121.801 Base-Backbone interact. energy: 0.590 local terms energy: -130.028252 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 2.533 (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: 36 Temperature: 1.250000 Total energy: -406.197676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.197676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.607595 (E_RNA) where: Base-Base interactions energy: -290.956 where: short stacking energy: -110.789 Base-Backbone interact. energy: 3.873 local terms energy: -127.524307 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -355.046626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.046626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.091763 (E_RNA) where: Base-Base interactions energy: -274.780 where: short stacking energy: -103.726 Base-Backbone interact. energy: -0.364 local terms energy: -91.948362 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 12.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -386.174924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.174924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.809133 (E_RNA) where: Base-Base interactions energy: -289.830 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.977 local terms energy: -104.002428 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -588.102399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344359 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.258 local terms energy: -163.991305 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.042 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -531.207015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209821 (E_RNA) where: Base-Base interactions energy: -390.386 where: short stacking energy: -140.332 Base-Backbone interact. energy: -1.180 local terms energy: -144.643360 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -42.555 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -514.870534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.870534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.189110 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.539 local terms energy: -134.731467 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -39.311 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -515.141089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.141089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685462 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.441 local terms energy: -130.673496 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -505.633464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.633464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.499497 (E_RNA) where: Base-Base interactions energy: -373.208 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.222 local terms energy: -134.069591 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -477.255933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.943057 (E_RNA) where: Base-Base interactions energy: -349.776 where: short stacking energy: -130.232 Base-Backbone interact. energy: -0.238 local terms energy: -128.928806 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -483.108348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.265914 (E_RNA) where: Base-Base interactions energy: -355.817 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.647 local terms energy: -136.163513 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -400.244729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.244729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.708474 (E_RNA) where: Base-Base interactions energy: -293.352 where: short stacking energy: -97.480 Base-Backbone interact. energy: -1.131 local terms energy: -111.244480 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -375.395788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.470734 (E_RNA) where: Base-Base interactions energy: -281.353 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.470 local terms energy: -105.647693 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 12.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -384.085650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.085650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.162946 (E_RNA) where: Base-Base interactions energy: -279.617 where: short stacking energy: -106.167 Base-Backbone interact. energy: 0.154 local terms energy: -110.936164 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -585.117647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295855 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.002 local terms energy: -162.547199 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -541.338745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.338745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732042 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.574 local terms energy: -140.132074 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -526.752038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.752038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.054825 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -141.782 Base-Backbone interact. energy: -1.531 local terms energy: -138.449290 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 3.303 (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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -533.942442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.942442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960332 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -141.234 Base-Backbone interact. energy: -0.136 local terms energy: -147.030226 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -510.367549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.367549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672299 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -144.463 Base-Backbone interact. energy: 1.245 local terms energy: -130.881029 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -487.990346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.990346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.287445 (E_RNA) where: Base-Base interactions energy: -357.835 where: short stacking energy: -132.421 Base-Backbone interact. energy: 1.174 local terms energy: -134.148915 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -464.150097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.150097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.500600 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.550 local terms energy: -122.332730 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -417.578801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.578801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.631121 (E_RNA) where: Base-Base interactions energy: -300.581 where: short stacking energy: -110.643 Base-Backbone interact. energy: -2.878 local terms energy: -121.357930 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -396.319929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.319929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.933687 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.203 local terms energy: -101.607545 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -423.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.221280 (E_RNA) where: Base-Base interactions energy: -322.263 where: short stacking energy: -119.820 Base-Backbone interact. energy: -0.139 local terms energy: -105.819468 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -584.943259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499606 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.004 local terms energy: -160.943469 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -521.633629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.633629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.497613 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -135.883 Base-Backbone interact. energy: -1.147 local terms energy: -140.140724 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -531.099128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.099128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671845 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.164 local terms energy: -133.210326 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -514.820102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972723 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.268 local terms energy: -114.169370 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -518.474315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.837484 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -143.823 Base-Backbone interact. energy: 2.696 local terms energy: -145.651007 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -488.736220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.736220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491235 (E_RNA) where: Base-Base interactions energy: -360.995 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.475 local terms energy: -131.129432 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -455.332065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.332065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280519 (E_RNA) where: Base-Base interactions energy: -326.390 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.681 local terms energy: -136.209899 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -395.083378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.083378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.028053 (E_RNA) where: Base-Base interactions energy: -295.263 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.107 local terms energy: -102.283160 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -402.026125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.026125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.703765 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.602 local terms energy: -97.602928 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -443.818130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.818130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.800012 (E_RNA) where: Base-Base interactions energy: -334.502 where: short stacking energy: -124.705 Base-Backbone interact. energy: -0.062 local terms energy: -114.235618 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -586.248004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.248004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503050 (E_RNA) where: Base-Base interactions energy: -429.201 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.002 local terms energy: -157.300026 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.696 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: 40 Temperature: 0.950000 Total energy: -528.981762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.981762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.421393 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.041 local terms energy: -145.470974 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -539.887690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710381 (E_RNA) where: Base-Base interactions energy: -404.435 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.196 local terms energy: -139.079638 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -530.436497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.436497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.341398 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.164 local terms energy: -133.479891 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -513.620720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.620720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.413338 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -139.632 Base-Backbone interact. energy: 2.332 local terms energy: -138.430845 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -40.004 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -491.280925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.280925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167474 (E_RNA) where: Base-Base interactions energy: -363.090 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.718 local terms energy: -128.359389 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -466.713131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.713131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.608435 (E_RNA) where: Base-Base interactions energy: -342.169 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.258 local terms energy: -126.181894 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -39.825 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -422.371445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.371445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.361247 (E_RNA) where: Base-Base interactions energy: -310.125 where: short stacking energy: -107.510 Base-Backbone interact. energy: 1.555 local terms energy: -117.791263 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -439.401308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.401308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.420671 (E_RNA) where: Base-Base interactions energy: -313.179 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.170 local terms energy: -132.071863 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -399.975324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.975324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.622773 (E_RNA) where: Base-Base interactions energy: -285.430 where: short stacking energy: -100.089 Base-Backbone interact. energy: -1.420 local terms energy: -118.772376 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -588.498434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.498434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650036 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.000 local terms energy: -163.750993 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -540.854741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.854741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.641577 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.122 local terms energy: -141.769206 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -40.673 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -509.612983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.612983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024353 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -137.455 Base-Backbone interact. energy: 0.838 local terms energy: -143.423296 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 3.411 (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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -509.794935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.794935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.992498 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.662 local terms energy: -133.617022 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -509.505864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019376 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.868 local terms energy: -128.204702 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -503.393477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.393477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.179608 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.673 local terms energy: -133.678177 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -487.813420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.813420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273380 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.574 local terms energy: -134.285449 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -458.295704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.295704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.601095 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.711 local terms energy: -133.085425 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -408.629711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.629711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.042622 (E_RNA) where: Base-Base interactions energy: -320.429 where: short stacking energy: -111.446 Base-Backbone interact. energy: 3.724 local terms energy: -94.337385 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -371.356110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.331135 (E_RNA) where: Base-Base interactions energy: -289.071 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.660 local terms energy: -91.074626 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -588.233130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764915 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.006 local terms energy: -167.517711 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -539.663797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.663797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531414 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.213 local terms energy: -145.872922 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -522.703999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.703999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.769633 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -135.094 Base-Backbone interact. energy: 0.050 local terms energy: -141.054263 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -508.393947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.393947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170949 (E_RNA) where: Base-Base interactions energy: -377.418 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.505 local terms energy: -136.248634 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -516.257964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.257964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.426865 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.088 local terms energy: -140.529441 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -488.313439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.313439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508870 (E_RNA) where: Base-Base interactions energy: -363.026 where: short stacking energy: -127.945 Base-Backbone interact. energy: -1.439 local terms energy: -128.044642 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -468.835839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.835839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.154025 (E_RNA) where: Base-Base interactions energy: -351.173 where: short stacking energy: -132.050 Base-Backbone interact. energy: -1.078 local terms energy: -119.903472 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -467.724594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.724594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835838 (E_RNA) where: Base-Base interactions energy: -338.916 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.266 local terms energy: -133.653253 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -415.436130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.436130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.113032 (E_RNA) where: Base-Base interactions energy: -315.989 where: short stacking energy: -110.270 Base-Backbone interact. energy: 1.228 local terms energy: -107.388070 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -329.806941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.806941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.429755 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -79.542 Base-Backbone interact. energy: -0.352 local terms energy: -109.607551 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 13.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -595.114377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.315332 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.003 local terms energy: -167.796313 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -521.411254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.411254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.968529 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.288 local terms energy: -138.709825 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -528.292976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.427993 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.389 local terms energy: -133.945541 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -514.357385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.357385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.858855 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -137.828 Base-Backbone interact. energy: -2.054 local terms energy: -140.892441 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -42.531 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -505.760419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.760419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370571 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -133.571 Base-Backbone interact. energy: 2.530 local terms energy: -136.961305 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -506.855109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.855109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.546208 (E_RNA) where: Base-Base interactions energy: -382.408 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.865 local terms energy: -124.273375 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -480.072334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.577879 (E_RNA) where: Base-Base interactions energy: -353.719 where: short stacking energy: -124.792 Base-Backbone interact. energy: -1.106 local terms energy: -127.753439 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -467.498645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.498645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.205419 (E_RNA) where: Base-Base interactions energy: -341.475 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.018 local terms energy: -129.711755 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -411.476387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.476387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.331889 (E_RNA) where: Base-Base interactions energy: -303.296 where: short stacking energy: -108.228 Base-Backbone interact. energy: 1.138 local terms energy: -113.173933 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -28.358 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -346.949061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.949061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.493915 (E_RNA) where: Base-Base interactions energy: -263.787 where: short stacking energy: -86.843 Base-Backbone interact. energy: 0.385 local terms energy: -93.654046 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -598.752945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937136 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -171.167505 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -52.606 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -528.549983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.549983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.532298 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.088 local terms energy: -145.854209 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -40.115 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -527.264290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.264290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438720 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.056 local terms energy: -148.397185 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -500.364219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.364219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091043 (E_RNA) where: Base-Base interactions energy: -365.011 where: short stacking energy: -132.128 Base-Backbone interact. energy: -1.041 local terms energy: -138.039734 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -500.937182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.937182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470249 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.514 local terms energy: -146.691838 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -511.066694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.428849 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -135.868 Base-Backbone interact. energy: 0.882 local terms energy: -135.166933 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -473.922612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.922612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.944434 (E_RNA) where: Base-Base interactions energy: -340.364 where: short stacking energy: -113.113 Base-Backbone interact. energy: -0.165 local terms energy: -136.415311 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -460.082565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.082565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.913690 (E_RNA) where: Base-Base interactions energy: -331.512 where: short stacking energy: -125.963 Base-Backbone interact. energy: 1.667 local terms energy: -135.068624 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -428.578630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.578630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.023679 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -109.587 Base-Backbone interact. energy: -0.047 local terms energy: -120.641869 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -356.636770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.636770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.762289 (E_RNA) where: Base-Base interactions energy: -265.294 where: short stacking energy: -90.342 Base-Backbone interact. energy: 1.435 local terms energy: -102.481938 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -592.710005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996921 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.005 local terms energy: -165.946022 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -52.333 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -551.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587041 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.294 local terms energy: -154.173489 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -516.743838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.743838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.571772 (E_RNA) where: Base-Base interactions energy: -381.436 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.170 local terms energy: -135.965332 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -39.607 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: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -517.148249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.148249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805874 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.685 local terms energy: -143.172176 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -489.137611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.137611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.918206 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.769 local terms energy: -134.052680 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -477.859500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.859500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.856721 (E_RNA) where: Base-Base interactions energy: -337.874 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.132 local terms energy: -142.850727 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 2.997 (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: 45 Temperature: 1.200000 Total energy: -502.378338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.378338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.963803 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.473 local terms energy: -132.318891 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -478.568107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.568107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.852681 (E_RNA) where: Base-Base interactions energy: -345.917 where: short stacking energy: -118.556 Base-Backbone interact. energy: -0.007 local terms energy: -133.927713 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -36.129 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -392.925971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.870003 (E_RNA) where: Base-Base interactions energy: -293.776 where: short stacking energy: -103.431 Base-Backbone interact. energy: 1.163 local terms energy: -108.434846 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -378.054719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.054719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.124595 (E_RNA) where: Base-Base interactions energy: -279.929 where: short stacking energy: -96.211 Base-Backbone interact. energy: 1.213 local terms energy: -106.408209 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -569.589302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.589302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.946635 (E_RNA) where: Base-Base interactions energy: -420.935 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.060 local terms energy: -152.951208 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 4.357 (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: 46 Temperature: 0.950000 Total energy: -588.014481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.014481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.437553 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.000 local terms energy: -164.537064 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -519.421888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.754582 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.136 local terms energy: -140.197528 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -520.173699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.173699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149862 (E_RNA) where: Base-Base interactions energy: -375.936 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.269 local terms energy: -144.944577 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -38.280 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -512.174859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241105 (E_RNA) where: Base-Base interactions energy: -371.584 where: short stacking energy: -133.639 Base-Backbone interact. energy: 0.808 local terms energy: -142.465673 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -39.090 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -467.602782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.602782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.854571 (E_RNA) where: Base-Base interactions energy: -336.229 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.359 local terms energy: -135.266391 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -500.202657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.202657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.350239 (E_RNA) where: Base-Base interactions energy: -379.086 where: short stacking energy: -138.163 Base-Backbone interact. energy: 2.036 local terms energy: -124.299456 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -39.626 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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -458.501053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.501053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.628533 (E_RNA) where: Base-Base interactions energy: -347.816 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.467 local terms energy: -117.344921 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 7.127 (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: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -405.709103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.709103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.433067 (E_RNA) where: Base-Base interactions energy: -304.077 where: short stacking energy: -107.646 Base-Backbone interact. energy: 5.425 local terms energy: -110.780817 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -366.356618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.356618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.181842 (E_RNA) where: Base-Base interactions energy: -280.377 where: short stacking energy: -95.929 Base-Backbone interact. energy: 0.683 local terms energy: -95.707651 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -2.958 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -564.294810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.962200 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.547 local terms energy: -152.132273 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 3.667 (S_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: -579.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230831 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.001 local terms energy: -157.021408 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -524.203361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.203361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.669259 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.242 local terms energy: -135.871862 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -520.853969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.853969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344284 (E_RNA) where: Base-Base interactions energy: -374.143 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.205 local terms energy: -147.996409 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -518.773167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.773167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970992 (E_RNA) where: Base-Base interactions energy: -377.770 where: short stacking energy: -139.748 Base-Backbone interact. energy: 1.814 local terms energy: -144.014805 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -39.426 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -487.982096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.026651 (E_RNA) where: Base-Base interactions energy: -357.406 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.357 local terms energy: -131.264615 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -458.631595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.631595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.573018 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.692 local terms energy: -133.195387 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -452.059306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.059306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.254943 (E_RNA) where: Base-Base interactions energy: -331.975 where: short stacking energy: -124.192 Base-Backbone interact. energy: 1.106 local terms energy: -127.385396 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 6.196 (S_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: -413.494313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.494313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.889496 (E_RNA) where: Base-Base interactions energy: -294.630 where: short stacking energy: -101.528 Base-Backbone interact. energy: 2.045 local terms energy: -123.304629 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -399.743791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.743791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.254050 (E_RNA) where: Base-Base interactions energy: -299.503 where: short stacking energy: -106.520 Base-Backbone interact. energy: 0.050 local terms energy: -108.801423 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 8.510 (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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -597.439922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561629 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.158 local terms energy: -172.252725 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -562.771834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.771834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903696 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.605 local terms energy: -156.442192 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -526.300172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.300172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.555492 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.402 local terms energy: -143.967283 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -517.762083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.541632 (E_RNA) where: Base-Base interactions energy: -371.071 where: short stacking energy: -142.081 Base-Backbone interact. energy: 2.038 local terms energy: -151.508974 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 2.780 (S_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: 48 Temperature: 1.100000 Total energy: -516.988229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.988229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.681420 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.628 local terms energy: -133.397098 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -495.251167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.167062 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.749 local terms energy: -122.377414 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -36.009 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -471.974434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.974434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.560392 (E_RNA) where: Base-Base interactions energy: -348.977 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.880 local terms energy: -126.703631 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -457.478835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.478835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678987 (E_RNA) where: Base-Base interactions energy: -338.424 where: short stacking energy: -119.628 Base-Backbone interact. energy: -1.478 local terms energy: -120.776366 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -394.937660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.937660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.575577 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -101.124 Base-Backbone interact. energy: -0.272 local terms energy: -112.251006 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -420.072344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.072344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.098463 (E_RNA) where: Base-Base interactions energy: -320.128 where: short stacking energy: -113.742 Base-Backbone interact. energy: 2.831 local terms energy: -104.801377 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -28.664 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: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -590.624404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.973443 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.239 local terms energy: -161.711140 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -560.373546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157156 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.386 local terms energy: -152.185817 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.163 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -519.834447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.834447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.098038 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.287 local terms energy: -135.356672 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -36.918 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -522.801687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.801687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.685314 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -147.280 Base-Backbone interact. energy: -1.014 local terms energy: -135.580263 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -41.479 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -512.635815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.635815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.822948 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.208 local terms energy: -138.141455 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -472.887125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.887125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.899488 (E_RNA) where: Base-Base interactions energy: -340.835 where: short stacking energy: -123.083 Base-Backbone interact. energy: 0.294 local terms energy: -136.357883 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -489.902077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.522735 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -132.751 Base-Backbone interact. energy: -1.838 local terms energy: -127.401408 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -459.439719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.439719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.743294 (E_RNA) where: Base-Base interactions energy: -342.308 where: short stacking energy: -127.965 Base-Backbone interact. energy: -1.088 local terms energy: -124.347460 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -401.180767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.180767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.060854 (E_RNA) where: Base-Base interactions energy: -307.785 where: short stacking energy: -108.915 Base-Backbone interact. energy: 7.650 local terms energy: -105.882952 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -403.246068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.246068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.902330 (E_RNA) where: Base-Base interactions energy: -305.930 where: short stacking energy: -105.614 Base-Backbone interact. energy: 0.297 local terms energy: -102.269024 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 4.656 (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: 50 Temperature: 0.900000 Total energy: -593.020615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.020615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135954 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.002 local terms energy: -156.945794 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -561.632600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573820 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.278 local terms energy: -155.776020 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -533.550017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.550017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.108012 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.588 local terms energy: -151.389038 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 1.558 (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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -509.018740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619647 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.877 local terms energy: -124.000063 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -505.329723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302703 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -140.841 Base-Backbone interact. energy: -0.404 local terms energy: -145.110710 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -474.746992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.746992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488696 (E_RNA) where: Base-Base interactions energy: -356.550 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.082 local terms energy: -122.856911 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -485.940007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.314329 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -137.235 Base-Backbone interact. energy: 1.425 local terms energy: -125.082493 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -453.004144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.004144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.965821 (E_RNA) where: Base-Base interactions energy: -344.102 where: short stacking energy: -128.670 Base-Backbone interact. energy: 2.736 local terms energy: -122.599621 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 10.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -409.018834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.018834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.331743 (E_RNA) where: Base-Base interactions energy: -312.715 where: short stacking energy: -110.877 Base-Backbone interact. energy: -0.235 local terms energy: -99.381731 where: bonds (distance) C4'-P energy: -7.633 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -371.517611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.517611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.570602 (E_RNA) where: Base-Base interactions energy: -290.097 where: short stacking energy: -100.473 Base-Backbone interact. energy: 4.239 local terms energy: -93.590227 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -590.960399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239906 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.000 local terms energy: -166.544515 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -573.473575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.473575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605657 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.227 local terms energy: -160.716669 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -540.014780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.748286 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -143.293 Base-Backbone interact. energy: 0.190 local terms energy: -156.596376 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -524.892782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.892782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.102146 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.153 local terms energy: -135.728369 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -508.661718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.661718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995578 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -135.600 Base-Backbone interact. energy: -0.445 local terms energy: -134.537774 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -519.597109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.597109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.236891 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -134.765 Base-Backbone interact. energy: -1.356 local terms energy: -137.862170 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -463.661597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.661597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740492 (E_RNA) where: Base-Base interactions energy: -343.023 where: short stacking energy: -128.599 Base-Backbone interact. energy: -1.048 local terms energy: -127.669189 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -459.991129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.991129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.027048 (E_RNA) where: Base-Base interactions energy: -347.203 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.593 local terms energy: -120.231367 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -409.825592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.825592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.965533 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -109.117 Base-Backbone interact. energy: 0.395 local terms energy: -116.997725 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 6.140 (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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -409.487283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.487283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.668095 (E_RNA) where: Base-Base interactions energy: -302.610 where: short stacking energy: -108.371 Base-Backbone interact. energy: -0.494 local terms energy: -112.636870 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -587.080989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355476 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.041 local terms energy: -164.493634 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.901 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -560.081530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.026264 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.274 local terms energy: -154.344428 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -539.871970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163444 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.767 local terms energy: -146.842432 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -515.811403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.811403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.632316 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -138.052 Base-Backbone interact. energy: -0.642 local terms energy: -134.069125 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -523.802412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.722026 (E_RNA) where: Base-Base interactions energy: -392.396 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.224 local terms energy: -132.102754 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -39.780 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -500.113859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.680623 (E_RNA) where: Base-Base interactions energy: -367.285 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.301 local terms energy: -134.094255 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -475.579526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.579526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.396049 (E_RNA) where: Base-Base interactions energy: -340.759 where: short stacking energy: -127.214 Base-Backbone interact. energy: -1.334 local terms energy: -138.303205 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -449.455629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.455629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.455030 (E_RNA) where: Base-Base interactions energy: -338.579 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.460 local terms energy: -115.416124 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -34.981 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -401.855923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.881612 (E_RNA) where: Base-Base interactions energy: -292.358 where: short stacking energy: -99.297 Base-Backbone interact. energy: 0.828 local terms energy: -112.351027 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -23.140 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -398.504480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.504480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.400536 (E_RNA) where: Base-Base interactions energy: -293.192 where: short stacking energy: -95.855 Base-Backbone interact. energy: 1.119 local terms energy: -109.327395 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 2.896 (S_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: 53 Temperature: 0.900000 Total energy: -590.827754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947663 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -158.354071 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.881 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -537.914423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.196776 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -148.697 Base-Backbone interact. energy: 2.900 local terms energy: -145.479670 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -560.161569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039321 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.164 local terms energy: -167.004829 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -527.774805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.774805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982496 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.301 local terms energy: -139.049011 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -39.168 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: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -504.773161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.875867 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -136.239 Base-Backbone interact. energy: 0.952 local terms energy: -139.474108 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -39.257 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -481.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.244891 (E_RNA) where: Base-Base interactions energy: -346.347 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.874 local terms energy: -137.023616 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -495.465184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.465184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446788 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -125.514 Base-Backbone interact. energy: -0.332 local terms energy: -129.120180 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -38.694 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -424.460672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.460672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.109730 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -113.724 Base-Backbone interact. energy: -0.444 local terms energy: -109.554868 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -26.516 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -433.553345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.563592 (E_RNA) where: Base-Base interactions energy: -327.322 where: short stacking energy: -119.300 Base-Backbone interact. energy: 1.464 local terms energy: -109.705566 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -401.133162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.133162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.741539 (E_RNA) where: Base-Base interactions energy: -304.929 where: short stacking energy: -105.204 Base-Backbone interact. energy: 0.693 local terms energy: -100.505127 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -8.735 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 3.608 (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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -589.227446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.227446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639155 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -165.252472 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -533.605238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619641 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -141.422 Base-Backbone interact. energy: 1.348 local terms energy: -152.751567 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -542.240950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.240950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.042802 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.315 local terms energy: -143.158216 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -528.275602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078410 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -142.018 Base-Backbone interact. energy: -0.194 local terms energy: -146.348586 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -507.427595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.427595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.765513 (E_RNA) where: Base-Base interactions energy: -371.333 where: short stacking energy: -137.346 Base-Backbone interact. energy: 1.685 local terms energy: -139.117244 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -488.111462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.111462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.392379 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -130.281 Base-Backbone interact. energy: -1.128 local terms energy: -135.307437 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -37.147 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -481.265210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.265210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.493763 (E_RNA) where: Base-Base interactions energy: -363.749 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.621 local terms energy: -119.124061 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -414.461297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.461297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018064 (E_RNA) where: Base-Base interactions energy: -310.620 where: short stacking energy: -111.604 Base-Backbone interact. energy: 1.072 local terms energy: -110.470272 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -466.431732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.431732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460979 (E_RNA) where: Base-Base interactions energy: -349.977 where: short stacking energy: -126.024 Base-Backbone interact. energy: -1.127 local terms energy: -118.357041 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -33.166 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -389.875518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.875518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.021733 (E_RNA) where: Base-Base interactions energy: -292.665 where: short stacking energy: -108.243 Base-Backbone interact. energy: 3.468 local terms energy: -104.824944 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -595.417521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061434 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.000 local terms energy: -169.170826 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -51.589 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: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -542.413483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.413483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.729456 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.165 local terms energy: -146.761561 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -522.747391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.747391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.353758 (E_RNA) where: Base-Base interactions energy: -374.816 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.050 local terms energy: -149.488217 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -510.320899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.320899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.923599 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.103 local terms energy: -138.440814 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.418 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: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -520.421593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.421593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115796 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -136.656 Base-Backbone interact. energy: 0.763 local terms energy: -138.631129 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -39.271 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: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -490.450895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.799637 (E_RNA) where: Base-Base interactions energy: -358.443 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.895 local terms energy: -135.461772 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -476.669921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.669921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.181483 (E_RNA) where: Base-Base interactions energy: -351.482 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.243 local terms energy: -127.457152 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -446.768370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.768370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.112421 (E_RNA) where: Base-Base interactions energy: -326.633 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.544 local terms energy: -121.935233 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -424.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.280378 (E_RNA) where: Base-Base interactions energy: -319.078 where: short stacking energy: -107.430 Base-Backbone interact. energy: 4.681 local terms energy: -113.883472 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -408.361036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.361036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.610299 (E_RNA) where: Base-Base interactions energy: -296.249 where: short stacking energy: -94.540 Base-Backbone interact. energy: 1.692 local terms energy: -117.053353 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -568.720696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.720696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035214 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -158.244 Base-Backbone interact. energy: 0.435 local terms energy: -152.074216 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -46.881 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -581.147607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307773 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.008 local terms energy: -152.123041 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -531.615037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.615037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299264 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.538 local terms energy: -153.676619 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -38.150 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -516.216270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.216270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444264 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -138.478 Base-Backbone interact. energy: -0.258 local terms energy: -148.165030 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -41.448 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: 56 Temperature: 1.100000 Total energy: -512.098710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782222 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -144.122 Base-Backbone interact. energy: 0.875 local terms energy: -131.017237 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -491.711084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.711084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.652013 (E_RNA) where: Base-Base interactions energy: -358.536 where: short stacking energy: -131.078 Base-Backbone interact. energy: -1.229 local terms energy: -137.887281 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 5.941 (S_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: -467.944692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.944692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.258297 (E_RNA) where: Base-Base interactions energy: -346.372 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.191 local terms energy: -122.694455 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -36.075 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: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -454.025558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.025558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.581505 (E_RNA) where: Base-Base interactions energy: -340.735 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.223 local terms energy: -116.623505 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -423.009434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.009434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.559539 (E_RNA) where: Base-Base interactions energy: -322.177 where: short stacking energy: -113.393 Base-Backbone interact. energy: 2.104 local terms energy: -105.486734 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -25.729 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -404.545883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.545883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.288810 (E_RNA) where: Base-Base interactions energy: -303.020 where: short stacking energy: -104.192 Base-Backbone interact. energy: -1.565 local terms energy: -104.248477 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -574.270700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396885 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.456 local terms energy: -156.949832 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -44.429 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: 57 Temperature: 0.950000 Total energy: -590.298891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424572 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -160.907666 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.418 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: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -536.061173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.061173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024075 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -149.613 Base-Backbone interact. energy: -1.442 local terms energy: -141.315977 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -40.326 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -530.958295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.958295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.688250 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.691 local terms energy: -144.419861 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -504.040546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.040546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.792352 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.272 local terms energy: -134.306042 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 1.752 (S_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: -478.780291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.780291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.669794 (E_RNA) where: Base-Base interactions energy: -342.555 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.943 local terms energy: -141.411619 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 5.890 (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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -473.096688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.096688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.546525 (E_RNA) where: Base-Base interactions energy: -339.008 where: short stacking energy: -128.616 Base-Backbone interact. energy: -0.050 local terms energy: -140.488261 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -489.467875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.467875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.076705 (E_RNA) where: Base-Base interactions energy: -365.841 where: short stacking energy: -130.341 Base-Backbone interact. energy: -0.882 local terms energy: -127.354307 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -397.012132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.012132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.457881 (E_RNA) where: Base-Base interactions energy: -296.805 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.335 local terms energy: -104.318163 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -394.082937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.511502 (E_RNA) where: Base-Base interactions energy: -298.271 where: short stacking energy: -107.246 Base-Backbone interact. energy: -0.743 local terms energy: -100.498241 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -596.590244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694132 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.250 local terms energy: -162.511422 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -576.626576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953275 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.502 local terms energy: -159.133112 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -544.018669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060535 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.770 local terms energy: -143.934085 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.736 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -525.879432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.330904 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -141.267 Base-Backbone interact. energy: -0.056 local terms energy: -142.860275 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -508.937320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.937320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.160124 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.541 local terms energy: -138.383563 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -482.594039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.594039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165111 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -126.647 Base-Backbone interact. energy: -0.147 local terms energy: -128.886270 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -492.205041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.205041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.632595 (E_RNA) where: Base-Base interactions energy: -364.326 where: short stacking energy: -132.607 Base-Backbone interact. energy: 1.093 local terms energy: -134.399929 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -466.402362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.402362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.425037 (E_RNA) where: Base-Base interactions energy: -337.173 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.734 local terms energy: -134.518109 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 6.023 (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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -420.796703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.796703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.963267 (E_RNA) where: Base-Base interactions energy: -307.289 where: short stacking energy: -115.268 Base-Backbone interact. energy: 6.669 local terms energy: -125.343478 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -393.447215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.447215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.900883 (E_RNA) where: Base-Base interactions energy: -284.990 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.201 local terms energy: -111.710488 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 3.454 (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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.051055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.051055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468282 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.003 local terms energy: -166.024165 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -52.221 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -571.151828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431259 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.456 local terms energy: -148.479507 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -536.396262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064306 (E_RNA) where: Base-Base interactions energy: -395.986 where: short stacking energy: -145.262 Base-Backbone interact. energy: 1.657 local terms energy: -142.735420 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -38.127 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -520.515287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.515287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.835958 (E_RNA) where: Base-Base interactions energy: -369.393 where: short stacking energy: -132.123 Base-Backbone interact. energy: 0.048 local terms energy: -152.490314 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -515.424616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480132 (E_RNA) where: Base-Base interactions energy: -377.463 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.141 local terms energy: -138.876066 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -506.673328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.673328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.906751 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.534 local terms energy: -139.848404 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -506.374455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.374455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.842780 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.337 local terms energy: -124.491633 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -469.640502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.640502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.835019 (E_RNA) where: Base-Base interactions energy: -340.324 where: short stacking energy: -120.176 Base-Backbone interact. energy: -0.651 local terms energy: -133.860278 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -414.096282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.096282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.530165 (E_RNA) where: Base-Base interactions energy: -308.749 where: short stacking energy: -107.993 Base-Backbone interact. energy: 1.444 local terms energy: -114.225154 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -410.439404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.439404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.957713 (E_RNA) where: Base-Base interactions energy: -313.857 where: short stacking energy: -114.265 Base-Backbone interact. energy: 0.973 local terms energy: -100.073749 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -592.592450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.592450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794296 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.002 local terms energy: -169.383911 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.826 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -562.463247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.463247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605327 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.402 local terms energy: -151.187201 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -44.778 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -548.909934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225579 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -149.068 Base-Backbone interact. energy: 1.830 local terms energy: -146.258478 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -39.574 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -520.821561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.821561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.392885 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -137.629 Base-Backbone interact. energy: -1.136 local terms energy: -139.727156 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -521.512910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.512910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.193685 (E_RNA) where: Base-Base interactions energy: -376.660 where: short stacking energy: -137.711 Base-Backbone interact. energy: -1.006 local terms energy: -146.527828 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -516.101156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.101156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.267629 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -137.052 Base-Backbone interact. energy: 1.289 local terms energy: -141.265326 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -42.578 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -497.663359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.663359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.124999 (E_RNA) where: Base-Base interactions energy: -365.360 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.272 local terms energy: -136.493308 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 4.462 (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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -464.209263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.209263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.232733 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.572 local terms energy: -106.638286 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 6.023 (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: 60 Temperature: 1.300000 Total energy: -394.929893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.929893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.752759 (E_RNA) where: Base-Base interactions energy: -285.793 where: short stacking energy: -107.647 Base-Backbone interact. energy: -0.362 local terms energy: -115.597794 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 6.823 (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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -417.880101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.880101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.003350 (E_RNA) where: Base-Base interactions energy: -313.772 where: short stacking energy: -110.863 Base-Backbone interact. energy: 0.061 local terms energy: -111.048681 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -585.450165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.450165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709637 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.129 local terms energy: -159.599093 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -569.362738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892972 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.335 local terms energy: -157.005678 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -547.435679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.380501 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.226 local terms energy: -151.419743 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -39.145 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -525.287392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651955 (E_RNA) where: Base-Base interactions energy: -379.447 where: short stacking energy: -141.853 Base-Backbone interact. energy: 0.116 local terms energy: -146.321370 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -518.099034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.099034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015163 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -140.017 Base-Backbone interact. energy: 1.144 local terms energy: -145.894250 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -43.045 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -489.150465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.150465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.227077 (E_RNA) where: Base-Base interactions energy: -351.196 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.451 local terms energy: -142.580291 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -509.597643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.597643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.830637 (E_RNA) where: Base-Base interactions energy: -362.527 where: short stacking energy: -133.553 Base-Backbone interact. energy: 0.215 local terms energy: -149.519087 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -451.561331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.561331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231503 (E_RNA) where: Base-Base interactions energy: -318.277 where: short stacking energy: -115.537 Base-Backbone interact. energy: -1.909 local terms energy: -140.045585 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -400.939747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.939747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.784360 (E_RNA) where: Base-Base interactions energy: -311.901 where: short stacking energy: -103.053 Base-Backbone interact. energy: 0.576 local terms energy: -94.460131 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. 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: -396.813465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.813465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.504818 (E_RNA) where: Base-Base interactions energy: -286.584 where: short stacking energy: -102.876 Base-Backbone interact. energy: 0.023 local terms energy: -116.178144 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -588.348196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480477 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -161.348082 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -564.807888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919966 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.638 local terms energy: -147.169529 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -542.664060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.664060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.315465 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.970 local terms energy: -144.871474 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -528.217854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.217854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093996 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -141.983 Base-Backbone interact. energy: 1.317 local terms energy: -139.742129 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -522.082487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.082487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.871506 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -143.949 Base-Backbone interact. energy: -1.460 local terms energy: -134.036456 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -500.301181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.301181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.192963 (E_RNA) where: Base-Base interactions energy: -357.607 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.271 local terms energy: -144.315387 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -503.287699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.287699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.673540 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -139.282 Base-Backbone interact. energy: 2.546 local terms energy: -135.980423 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 2.386 (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: 62 Temperature: 1.250000 Total energy: -453.459753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.459753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.483539 (E_RNA) where: Base-Base interactions energy: -344.395 where: short stacking energy: -124.022 Base-Backbone interact. energy: -0.282 local terms energy: -110.806304 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -40.802 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -397.241335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.241335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.256892 (E_RNA) where: Base-Base interactions energy: -283.240 where: short stacking energy: -99.458 Base-Backbone interact. energy: -1.186 local terms energy: -122.831151 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -417.151707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.151707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.473676 (E_RNA) where: Base-Base interactions energy: -316.077 where: short stacking energy: -101.685 Base-Backbone interact. energy: 1.720 local terms energy: -111.057245 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -592.400745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.474885 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.001 local terms energy: -162.136471 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -47.289 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -567.641178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803113 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.315 local terms energy: -157.204093 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -544.409796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.763213 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -145.241 Base-Backbone interact. energy: 3.239 local terms energy: -155.343926 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -526.970571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.065206 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -144.786 Base-Backbone interact. energy: 0.417 local terms energy: -143.785269 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -39.366 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -511.874859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.874859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.875346 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -135.793 Base-Backbone interact. energy: -1.656 local terms energy: -142.918055 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -495.478812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.478812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.345070 (E_RNA) where: Base-Base interactions energy: -364.196 where: short stacking energy: -137.129 Base-Backbone interact. energy: 0.770 local terms energy: -135.918638 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -485.824173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.824173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.614751 (E_RNA) where: Base-Base interactions energy: -349.683 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.205 local terms energy: -137.726870 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.291 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -452.853390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.853390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.542454 (E_RNA) where: Base-Base interactions energy: -339.819 where: short stacking energy: -123.146 Base-Backbone interact. energy: -0.765 local terms energy: -114.959028 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -399.907964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.907964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.108869 (E_RNA) where: Base-Base interactions energy: -307.813 where: short stacking energy: -108.049 Base-Backbone interact. energy: -0.828 local terms energy: -96.467775 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -400.816137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.816137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.249408 (E_RNA) where: Base-Base interactions energy: -295.997 where: short stacking energy: -103.696 Base-Backbone interact. energy: 2.978 local terms energy: -113.781546 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -570.773986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.219600 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.326 local terms energy: -159.374712 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -587.821415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969862 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.259914 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.200 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: 64 Temperature: 1.000000 Total energy: -539.538757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.538757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974509 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.075 local terms energy: -147.264890 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -530.696458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.696458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227104 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.789 local terms energy: -139.201727 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -39.718 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -512.904039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.962545 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -143.595 Base-Backbone interact. energy: 0.301 local terms energy: -138.801440 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -513.144169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.144169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543218 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -145.415 Base-Backbone interact. energy: 0.656 local terms energy: -132.098536 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -497.618698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.618698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637635 (E_RNA) where: Base-Base interactions energy: -358.927 where: short stacking energy: -132.540 Base-Backbone interact. energy: 0.558 local terms energy: -144.268925 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -468.813041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012458 (E_RNA) where: Base-Base interactions energy: -345.943 where: short stacking energy: -127.266 Base-Backbone interact. energy: -0.677 local terms energy: -128.392328 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -419.960393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.392308 (E_RNA) where: Base-Base interactions energy: -327.945 where: short stacking energy: -117.390 Base-Backbone interact. energy: 0.872 local terms energy: -95.318932 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -371.563154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.563154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.283204 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -96.923 Base-Backbone interact. energy: 1.460 local terms energy: -106.777447 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -572.050099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084742 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.456 local terms energy: -156.864042 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.247 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -597.900616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.900616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190303 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.006 local terms energy: -173.241931 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -550.388378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.388378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982436 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -151.197 Base-Backbone interact. energy: 0.841 local terms energy: -144.364469 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -529.709942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.709942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648324 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -143.328 Base-Backbone interact. energy: 0.270 local terms energy: -145.552659 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -523.916296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.916296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735016 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.228 local terms energy: -136.958682 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -498.975179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.975179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.582106 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -141.052 Base-Backbone interact. energy: 0.184 local terms energy: -125.457270 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -492.901645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.901645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772952 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -139.577 Base-Backbone interact. energy: 0.528 local terms energy: -139.350139 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -418.874648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.874648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.897220 (E_RNA) where: Base-Base interactions energy: -303.818 where: short stacking energy: -108.839 Base-Backbone interact. energy: -1.059 local terms energy: -119.019503 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -470.257561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.257561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677116 (E_RNA) where: Base-Base interactions energy: -343.579 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.103 local terms energy: -133.995356 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -363.657399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.657399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.880792 (E_RNA) where: Base-Base interactions energy: -269.733 where: short stacking energy: -89.426 Base-Backbone interact. energy: 1.638 local terms energy: -99.785324 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -600.484187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.698957 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.000 local terms energy: -164.558466 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.590 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -565.640554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.928627 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.533 local terms energy: -151.190032 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -43.898 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -536.667859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183848 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -148.015 Base-Backbone interact. energy: -0.404 local terms energy: -142.684111 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -524.607624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.607624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.584593 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -143.599 Base-Backbone interact. energy: 0.288 local terms energy: -134.185565 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -35.164 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -516.605592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.605592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.315670 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -140.215 Base-Backbone interact. energy: 2.640 local terms energy: -150.206706 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -503.064910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.064910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.630784 (E_RNA) where: Base-Base interactions energy: -367.766 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.241 local terms energy: -135.623261 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -504.349157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325817 (E_RNA) where: Base-Base interactions energy: -367.955 where: short stacking energy: -136.462 Base-Backbone interact. energy: 0.249 local terms energy: -137.620394 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -40.988 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: 66 Temperature: 1.250000 Total energy: -450.803356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.803356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.350661 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -115.315 Base-Backbone interact. energy: 1.104 local terms energy: -124.629983 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -456.168668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.168668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.042600 (E_RNA) where: Base-Base interactions energy: -338.786 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.003 local terms energy: -124.253425 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -355.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.790381 (E_RNA) where: Base-Base interactions energy: -272.037 where: short stacking energy: -88.438 Base-Backbone interact. energy: 1.552 local terms energy: -94.305318 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 9.228 (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: 67 Temperature: 0.900000 Total energy: -588.998751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136152 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.282 local terms energy: -164.627704 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -565.929105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.125319 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.432 local terms energy: -154.007182 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -536.705508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.957400 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -147.862 Base-Backbone interact. energy: 1.285 local terms energy: -150.092972 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -41.134 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -526.626358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.626358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.665317 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.056 local terms energy: -141.794238 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -31.762 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -524.288796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377303 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.426 local terms energy: -139.331127 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -524.280253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.455204 (E_RNA) where: Base-Base interactions energy: -379.081 where: short stacking energy: -140.586 Base-Backbone interact. energy: 5.105 local terms energy: -153.479005 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -500.113853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999615 (E_RNA) where: Base-Base interactions energy: -374.263 where: short stacking energy: -136.821 Base-Backbone interact. energy: 1.409 local terms energy: -132.145417 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 4.886 (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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -492.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.567448 (E_RNA) where: Base-Base interactions energy: -356.346 where: short stacking energy: -131.812 Base-Backbone interact. energy: -0.725 local terms energy: -137.496257 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -410.030404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.030404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.027091 (E_RNA) where: Base-Base interactions energy: -315.922 where: short stacking energy: -119.726 Base-Backbone interact. energy: 1.703 local terms energy: -102.807859 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -9.602 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -394.459782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.459782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.354590 (E_RNA) where: Base-Base interactions energy: -282.467 where: short stacking energy: -95.123 Base-Backbone interact. energy: 0.755 local terms energy: -118.886781 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -571.988683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258839 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.336 local terms energy: -149.786201 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -582.356119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.488021 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.000 local terms energy: -162.978975 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.340 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -536.588462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.588462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935051 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.238 local terms energy: -141.627520 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -527.178926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.178926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.613384 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -132.209 Base-Backbone interact. energy: 1.609 local terms energy: -148.399258 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -39.610 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -524.909865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.909865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.379864 (E_RNA) where: Base-Base interactions energy: -388.957 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.683 local terms energy: -136.740047 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -515.152324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.152324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.700934 (E_RNA) where: Base-Base interactions energy: -371.099 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.665 local terms energy: -146.266112 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -481.458920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.374022 (E_RNA) where: Base-Base interactions energy: -344.919 where: short stacking energy: -127.381 Base-Backbone interact. energy: -0.385 local terms energy: -140.069332 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -456.428766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.428766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.194213 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.872 local terms energy: -114.771074 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -432.556279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.556279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.869818 (E_RNA) where: Base-Base interactions energy: -327.504 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.742 local terms energy: -111.624036 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 7.314 (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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -383.058839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.058839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.582274 (E_RNA) where: Base-Base interactions energy: -291.011 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.066 local terms energy: -100.505200 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -575.018650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151849 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.911 local terms energy: -149.586391 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -44.178 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -587.323497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770941 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.177 local terms energy: -166.281992 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -540.363582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.621767 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.110 local terms energy: -150.816286 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -533.227846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.227846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702762 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -142.519 Base-Backbone interact. energy: 0.555 local terms energy: -135.273422 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -42.898 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -525.930506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.930506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.458810 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.731 local terms energy: -130.929447 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -517.232042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.232042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429225 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.186 local terms energy: -150.947350 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -510.888403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.888403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.332808 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.688 local terms energy: -133.591483 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -41.505 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -431.753461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.753461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.291331 (E_RNA) where: Base-Base interactions energy: -306.307 where: short stacking energy: -119.806 Base-Backbone interact. energy: 0.359 local terms energy: -137.651926 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 11.538 (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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -463.278009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.278009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.698963 (E_RNA) where: Base-Base interactions energy: -354.532 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.359 local terms energy: -112.808563 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -402.087156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.087156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.350002 (E_RNA) where: Base-Base interactions energy: -297.746 where: short stacking energy: -109.030 Base-Backbone interact. energy: -0.396 local terms energy: -109.207774 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -598.377167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586837 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.002 local terms energy: -172.156051 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.088 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -570.763583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531819 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.394 local terms energy: -154.532687 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -535.137227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.137227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.991939 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.591 local terms energy: -148.560145 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -517.317726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.317726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.331383 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.567 local terms energy: -131.647610 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -520.370070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.370070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547591 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -133.615 Base-Backbone interact. energy: -0.267 local terms energy: -142.871989 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -40.651 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -521.462614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806723 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.185 local terms energy: -135.464740 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.231 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -491.531032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.948776 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -135.992 Base-Backbone interact. energy: 0.826 local terms energy: -135.230889 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -463.806485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.806485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.273201 (E_RNA) where: Base-Base interactions energy: -340.968 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.520 local terms energy: -123.785036 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -31.387 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: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -466.897303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.897303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.136333 (E_RNA) where: Base-Base interactions energy: -347.697 where: short stacking energy: -129.142 Base-Backbone interact. energy: 2.493 local terms energy: -123.933078 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -439.701399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.878577 (E_RNA) where: Base-Base interactions energy: -329.309 where: short stacking energy: -121.216 Base-Backbone interact. energy: 1.046 local terms energy: -115.615541 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -589.425776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.425776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838547 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.041 local terms energy: -164.957232 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -537.291123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216983 (E_RNA) where: Base-Base interactions energy: -390.172 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.114 local terms energy: -149.931345 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -557.110902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.341276 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.270 local terms energy: -157.249697 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -519.233659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.233659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.544533 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -135.011 Base-Backbone interact. energy: 0.518 local terms energy: -151.026344 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 3.311 (S_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: 71 Temperature: 1.100000 Total energy: -517.007542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.581539 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -143.466 Base-Backbone interact. energy: 0.632 local terms energy: -135.779056 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -523.970353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.970353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.843427 (E_RNA) where: Base-Base interactions energy: -390.862 where: short stacking energy: -141.106 Base-Backbone interact. energy: 1.217 local terms energy: -135.198916 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -498.324997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.324997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.378040 (E_RNA) where: Base-Base interactions energy: -367.213 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.794 local terms energy: -136.371077 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -454.299924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.299924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.923071 (E_RNA) where: Base-Base interactions energy: -333.957 where: short stacking energy: -113.159 Base-Backbone interact. energy: 0.448 local terms energy: -125.414060 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 4.623 (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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -477.626596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.626596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.334816 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -129.101 Base-Backbone interact. energy: -1.007 local terms energy: -129.391193 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -34.975 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -483.072751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.072751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.749790 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.552 local terms energy: -123.582745 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -599.260165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377225 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.122 local terms energy: -172.696675 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -525.158060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.158060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.943915 (E_RNA) where: Base-Base interactions energy: -384.559 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.141 local terms energy: -142.243623 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -561.413498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662579 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.543 local terms energy: -149.824513 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -525.811513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.785182 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -143.949 Base-Backbone interact. energy: 1.222 local terms energy: -141.170836 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -526.955977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.955977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.855286 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -142.072 Base-Backbone interact. energy: 3.822 local terms energy: -145.263858 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -495.977764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.977764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.165932 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.681 local terms energy: -124.672986 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -501.445994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.445994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.367056 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -139.142 Base-Backbone interact. energy: 2.215 local terms energy: -133.089583 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -457.981135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.981135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.266721 (E_RNA) where: Base-Base interactions energy: -348.437 where: short stacking energy: -128.896 Base-Backbone interact. energy: -1.181 local terms energy: -112.648571 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -492.684873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.684873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.651677 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.699 local terms energy: -126.856915 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -40.562 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -469.266336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.266336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.418734 (E_RNA) where: Base-Base interactions energy: -354.418 where: short stacking energy: -128.094 Base-Backbone interact. energy: -1.288 local terms energy: -114.713166 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -39.112 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: 73 Temperature: 0.900000 Total energy: -594.114375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.114375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348131 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.001 local terms energy: -165.015072 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.390 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -562.172005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712043 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -150.467 Base-Backbone interact. energy: -1.042 local terms energy: -144.593932 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -531.875332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.029194 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.300 local terms energy: -146.395389 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -529.980711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.141463 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -147.876 Base-Backbone interact. energy: 0.019 local terms energy: -142.733798 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -39.172 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: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -509.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.284089 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -137.332 Base-Backbone interact. energy: -1.691 local terms energy: -139.379415 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -506.793218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.793218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.807452 (E_RNA) where: Base-Base interactions energy: -365.165 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.577 local terms energy: -142.065506 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -498.322850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.322850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.726192 (E_RNA) where: Base-Base interactions energy: -357.715 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.424 local terms energy: -144.586807 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -503.380577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.380577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.728747 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.221 local terms energy: -112.713995 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -40.101 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -422.347934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.347934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.396683 (E_RNA) where: Base-Base interactions energy: -307.633 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.216 local terms energy: -121.978757 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -478.430004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.430004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.884488 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -132.065 Base-Backbone interact. energy: -0.989 local terms energy: -115.069338 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -40.892 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: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -592.461848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299117 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.610 local terms energy: -163.491052 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -51.541 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -562.595080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.595080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841986 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.546 local terms energy: -155.690575 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -46.658 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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -552.128002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.409985 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.422 local terms energy: -146.357920 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -524.199895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.199895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.065253 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.102 local terms energy: -132.236325 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -39.102 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -519.416163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.416163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016594 (E_RNA) where: Base-Base interactions energy: -381.710 where: short stacking energy: -144.145 Base-Backbone interact. energy: 1.191 local terms energy: -140.497614 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -502.776936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.776936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420386 (E_RNA) where: Base-Base interactions energy: -361.030 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.790 local terms energy: -141.600112 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -44.173 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -496.972185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.282132 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -134.353 Base-Backbone interact. energy: -0.652 local terms energy: -127.905650 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -33.444 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -491.325464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.325464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.485656 (E_RNA) where: Base-Base interactions energy: -354.229 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.872 local terms energy: -139.383951 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -483.448231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.442805 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -138.235 Base-Backbone interact. energy: 2.119 local terms energy: -111.252659 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -398.739720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.739720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.574462 (E_RNA) where: Base-Base interactions energy: -298.639 where: short stacking energy: -107.581 Base-Backbone interact. energy: 1.594 local terms energy: -109.529318 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -592.582158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.582158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743814 (E_RNA) where: Base-Base interactions energy: -432.902 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.041 local terms energy: -159.800183 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -562.033980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.033980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641313 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.546 local terms energy: -150.982806 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -545.368604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.611651 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -143.795 Base-Backbone interact. energy: -1.556 local terms energy: -140.356227 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -40.544 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -515.934460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.934460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.076851 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.108 local terms energy: -143.897958 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -42.105 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -534.796717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.796717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792495 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -140.694 Base-Backbone interact. energy: 0.108 local terms energy: -155.034968 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -517.723330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.723330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.822182 (E_RNA) where: Base-Base interactions energy: -373.430 where: short stacking energy: -134.969 Base-Backbone interact. energy: 2.240 local terms energy: -151.184454 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -508.861166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.861166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.120131 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.536 local terms energy: -109.933984 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -507.053215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.839717 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -142.349 Base-Backbone interact. energy: 2.479 local terms energy: -134.520936 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -473.801041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.801041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.874646 (E_RNA) where: Base-Base interactions energy: -351.162 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.364 local terms energy: -124.349430 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -392.608870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.608870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.580553 (E_RNA) where: Base-Base interactions energy: -288.100 where: short stacking energy: -112.587 Base-Backbone interact. energy: 1.197 local terms energy: -115.677385 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -593.320967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456825 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.000 local terms energy: -162.693402 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -564.673339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428706 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -156.338 Base-Backbone interact. energy: 1.484 local terms energy: -147.418396 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -44.517 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -534.888739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.888739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.113296 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -145.354 Base-Backbone interact. energy: 0.103 local terms energy: -138.760424 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -520.530218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.530218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.291682 (E_RNA) where: Base-Base interactions energy: -379.947 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.750 local terms energy: -141.594908 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -529.094440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.094440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482686 (E_RNA) where: Base-Base interactions energy: -388.921 where: short stacking energy: -139.152 Base-Backbone interact. energy: 2.977 local terms energy: -147.732049 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -516.617175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.719580 (E_RNA) where: Base-Base interactions energy: -369.786 where: short stacking energy: -137.201 Base-Backbone interact. energy: 4.912 local terms energy: -152.845068 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -44.647 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -502.842528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.842528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.787957 (E_RNA) where: Base-Base interactions energy: -372.846 where: short stacking energy: -134.408 Base-Backbone interact. energy: 1.167 local terms energy: -132.109471 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -37.358 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: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -510.700905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.700905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.468503 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.246 local terms energy: -134.181350 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -477.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.373663 (E_RNA) where: Base-Base interactions energy: -342.771 where: short stacking energy: -125.029 Base-Backbone interact. energy: 0.284 local terms energy: -135.886185 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -411.641675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.641675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.928715 (E_RNA) where: Base-Base interactions energy: -309.517 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.194 local terms energy: -108.217414 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -27.971 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -594.740813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050450 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.929051 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.403 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -566.996881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144982 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.484 local terms energy: -155.500374 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -45.479 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: 77 Temperature: 1.000000 Total energy: -540.274604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936413 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.078 local terms energy: -145.171974 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -39.908 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -525.884748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636254 (E_RNA) where: Base-Base interactions energy: -396.880 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.195 local terms energy: -132.754488 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -511.394634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.394634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867012 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -144.763 Base-Backbone interact. energy: 4.818 local terms energy: -128.115138 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -38.291 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -510.888456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.888456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.509108 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -137.162 Base-Backbone interact. energy: 0.691 local terms energy: -133.909706 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -36.356 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -477.673465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.673465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168815 (E_RNA) where: Base-Base interactions energy: -351.854 where: short stacking energy: -130.708 Base-Backbone interact. energy: -1.070 local terms energy: -130.244869 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -511.420545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.008953 (E_RNA) where: Base-Base interactions energy: -370.408 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.004 local terms energy: -141.596229 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -480.661734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.661734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499097 (E_RNA) where: Base-Base interactions energy: -354.752 where: short stacking energy: -130.061 Base-Backbone interact. energy: -0.179 local terms energy: -127.568591 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -399.664873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.664873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.922224 (E_RNA) where: Base-Base interactions energy: -299.722 where: short stacking energy: -101.666 Base-Backbone interact. energy: 2.227 local terms energy: -110.427406 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -577.733595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953309 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.320 local terms energy: -159.920620 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -584.770197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913416 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.001 local terms energy: -164.004359 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -537.442056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.442056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973050 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -146.662 Base-Backbone interact. energy: 1.141 local terms energy: -149.236949 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -537.346354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.346354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893497 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.021 local terms energy: -133.977315 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -523.449405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.449405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976927 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -145.211 Base-Backbone interact. energy: -1.083 local terms energy: -138.789105 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -491.996722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.295066 (E_RNA) where: Base-Base interactions energy: -369.592 where: short stacking energy: -129.829 Base-Backbone interact. energy: -0.198 local terms energy: -125.505341 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -546.193020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.193020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712814 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.048 local terms energy: -144.615633 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -492.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.698744 (E_RNA) where: Base-Base interactions energy: -378.397 where: short stacking energy: -142.863 Base-Backbone interact. energy: 1.971 local terms energy: -117.272264 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -457.793593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.793593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.069767 (E_RNA) where: Base-Base interactions energy: -339.335 where: short stacking energy: -116.569 Base-Backbone interact. energy: 0.758 local terms energy: -124.492182 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -409.357620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.357620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.665140 (E_RNA) where: Base-Base interactions energy: -292.745 where: short stacking energy: -104.409 Base-Backbone interact. energy: 1.427 local terms energy: -123.347164 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -573.352227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751495 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.751 local terms energy: -156.599109 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -583.496101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595798 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.041 local terms energy: -159.186746 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -534.110075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.110075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557859 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -152.974 Base-Backbone interact. energy: 0.481 local terms energy: -145.366662 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -528.514902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.034372 (E_RNA) where: Base-Base interactions energy: -394.701 where: short stacking energy: -147.894 Base-Backbone interact. energy: 0.218 local terms energy: -134.550787 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -527.922688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.922688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.348999 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -146.623 Base-Backbone interact. energy: 2.940 local terms energy: -140.754915 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.426 (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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -548.917592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389125 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.003 local terms energy: -142.724591 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -495.332190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.332190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.237029 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.123 local terms energy: -130.376915 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -474.350709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.350709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.671831 (E_RNA) where: Base-Base interactions energy: -344.917 where: short stacking energy: -126.735 Base-Backbone interact. energy: 1.904 local terms energy: -133.658830 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -38.307 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -496.837116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.837116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528685 (E_RNA) where: Base-Base interactions energy: -369.142 where: short stacking energy: -136.540 Base-Backbone interact. energy: 0.548 local terms energy: -129.934494 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -403.692084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.692084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.322190 (E_RNA) where: Base-Base interactions energy: -299.971 where: short stacking energy: -106.233 Base-Backbone interact. energy: -1.512 local terms energy: -111.839132 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -575.004722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.004722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.437711 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.661 local terms energy: -159.527834 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -587.740299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925654 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.026 local terms energy: -165.398514 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -549.026674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345279 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.258 local terms energy: -153.226154 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -41.222 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -540.248346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.248346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888754 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -152.131 Base-Backbone interact. energy: 0.300 local terms energy: -140.971072 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -556.318768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.803310 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.001 local terms energy: -153.872942 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -511.123870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.123870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308929 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -141.173 Base-Backbone interact. energy: 3.269 local terms energy: -137.266940 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 1.185 (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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -487.838192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.838192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.889233 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -132.616 Base-Backbone interact. energy: -0.649 local terms energy: -125.733760 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 4.051 (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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -482.279432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.279432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.210668 (E_RNA) where: Base-Base interactions energy: -357.787 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.373 local terms energy: -126.050857 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -42.160 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -494.877206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.877206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.845898 (E_RNA) where: Base-Base interactions energy: -361.254 where: short stacking energy: -134.276 Base-Backbone interact. energy: 0.978 local terms energy: -136.570205 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -408.538584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.538584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.713278 (E_RNA) where: Base-Base interactions energy: -299.766 where: short stacking energy: -100.841 Base-Backbone interact. energy: 0.859 local terms energy: -115.806403 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 6.175 (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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -577.974224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083526 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.315 local terms energy: -159.083011 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.194 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -594.774586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.774586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080227 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.001 local terms energy: -169.281548 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -545.950196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854221 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.489 local terms energy: -157.463691 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -42.069 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: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -582.317855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493895 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.000 local terms energy: -166.458216 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.830 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: 81 Temperature: 1.100000 Total energy: -526.491307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.491307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.350106 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -148.553 Base-Backbone interact. energy: 1.703 local terms energy: -133.946584 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -520.060181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.060181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.487170 (E_RNA) where: Base-Base interactions energy: -381.733 where: short stacking energy: -138.098 Base-Backbone interact. energy: 0.355 local terms energy: -139.108341 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -485.955447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.955447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.367082 (E_RNA) where: Base-Base interactions energy: -356.131 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.337 local terms energy: -130.898806 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -488.238754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.776393 (E_RNA) where: Base-Base interactions energy: -352.405 where: short stacking energy: -124.924 Base-Backbone interact. energy: 0.902 local terms energy: -138.273490 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -492.495126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.495126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.842635 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.543 local terms energy: -128.396217 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -398.569652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.569652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.493020 (E_RNA) where: Base-Base interactions energy: -289.376 where: short stacking energy: -96.189 Base-Backbone interact. energy: -0.235 local terms energy: -117.046119 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -597.013024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269940 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.006 local terms energy: -176.461375 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -570.708444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.044519 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.654 local terms energy: -152.120702 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -44.414 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.337969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547595 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.291 local terms energy: -159.209222 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.856 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -546.353062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.353062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076490 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -148.648 Base-Backbone interact. energy: 3.070 local terms energy: -152.825188 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -520.012595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.012595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.042564 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.531 local terms energy: -141.949159 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -523.587776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.587776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.050695 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.481 local terms energy: -149.558564 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -487.543256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.543256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.249599 (E_RNA) where: Base-Base interactions energy: -369.097 where: short stacking energy: -124.810 Base-Backbone interact. energy: 1.091 local terms energy: -120.243370 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -33.830 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -471.160880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.901396 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -130.243 Base-Backbone interact. energy: -0.298 local terms energy: -130.376275 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -462.699487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.055681 (E_RNA) where: Base-Base interactions energy: -347.756 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.304 local terms energy: -115.995376 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -36.444 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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -360.791391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.791391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.596969 (E_RNA) where: Base-Base interactions energy: -264.394 where: short stacking energy: -94.119 Base-Backbone interact. energy: 0.794 local terms energy: -110.107565 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -592.752648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877624 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.002 local terms energy: -160.638853 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.748 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: 83 Temperature: 0.950000 Total energy: -584.728390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174345 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.322 local terms energy: -154.162826 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -556.032572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356284 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.728 local terms energy: -148.141858 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -45.221 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -537.955973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.955973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.612304 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.015 local terms energy: -151.764176 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -43.513 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -522.055707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.055707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.484199 (E_RNA) where: Base-Base interactions energy: -385.764 where: short stacking energy: -137.439 Base-Backbone interact. energy: 3.443 local terms energy: -140.163144 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -525.947189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.947189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252334 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.785 local terms energy: -136.503911 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -500.130290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993459 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.644 local terms energy: -135.755904 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -462.883231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.883231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.866383 (E_RNA) where: Base-Base interactions energy: -338.574 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.176 local terms energy: -127.116176 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -36.401 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -456.916518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.916518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.666885 (E_RNA) where: Base-Base interactions energy: -352.355 where: short stacking energy: -128.517 Base-Backbone interact. energy: -0.107 local terms energy: -106.458356 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -388.201308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.201308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.680357 (E_RNA) where: Base-Base interactions energy: -293.808 where: short stacking energy: -101.429 Base-Backbone interact. energy: 1.313 local terms energy: -114.185912 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 18.479 (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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -593.834066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985794 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.238 local terms energy: -164.980376 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -583.775062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096544 (E_RNA) where: Base-Base interactions energy: -417.218 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.027 local terms energy: -166.851484 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -549.679026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.763801 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -153.146 Base-Backbone interact. energy: 0.267 local terms energy: -141.956884 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -40.061 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -550.622976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.217401 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.422 local terms energy: -148.657864 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -44.993 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -522.265240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.265240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.287491 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -136.731 Base-Backbone interact. energy: 0.790 local terms energy: -153.035183 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -520.327539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.802389 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -138.099 Base-Backbone interact. energy: 0.240 local terms energy: -136.911371 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -499.391414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.391414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.334326 (E_RNA) where: Base-Base interactions energy: -373.061 where: short stacking energy: -140.647 Base-Backbone interact. energy: 1.283 local terms energy: -128.556437 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -464.580690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.580690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.528449 (E_RNA) where: Base-Base interactions energy: -339.690 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.656 local terms energy: -125.182064 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -33.796 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -448.155174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.155174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.030603 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.286 local terms energy: -121.876383 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 5.875 (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: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -394.748390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.748390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.660837 (E_RNA) where: Base-Base interactions energy: -300.076 where: short stacking energy: -103.395 Base-Backbone interact. energy: 3.978 local terms energy: -102.562842 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -589.251495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573894 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.005 local terms energy: -168.559608 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -549.030070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424908 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -152.424 Base-Backbone interact. energy: 0.189 local terms energy: -144.490372 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -580.547611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598172 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.001 local terms energy: -159.651501 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -558.102491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.102491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396801 (E_RNA) where: Base-Base interactions energy: -408.629 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.308 local terms energy: -149.460298 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -46.382 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -526.031341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.031341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.327645 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -143.799 Base-Backbone interact. energy: 0.713 local terms energy: -142.265502 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -39.635 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -517.461405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.461405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.620050 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -140.913 Base-Backbone interact. energy: 1.167 local terms energy: -137.292604 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -42.537 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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -502.932703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.408543 (E_RNA) where: Base-Base interactions energy: -364.611 where: short stacking energy: -127.923 Base-Backbone interact. energy: 0.572 local terms energy: -142.370164 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -39.097 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -450.209386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.209386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.951999 (E_RNA) where: Base-Base interactions energy: -323.803 where: short stacking energy: -121.898 Base-Backbone interact. energy: -0.100 local terms energy: -132.048953 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -469.603594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.603594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.626072 (E_RNA) where: Base-Base interactions energy: -348.559 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.225 local terms energy: -121.842166 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -368.010022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.010022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.049083 (E_RNA) where: Base-Base interactions energy: -262.693 where: short stacking energy: -97.096 Base-Backbone interact. energy: 0.739 local terms energy: -114.094975 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -583.233159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552909 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.002 local terms energy: -158.056980 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -547.217838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.955237 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -147.506 Base-Backbone interact. energy: 1.504 local terms energy: -151.516371 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -43.380 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -580.988069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381445 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -152.605038 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -543.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047582 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.417 local terms energy: -149.871410 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -528.377941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.001204 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -140.853 Base-Backbone interact. energy: 0.038 local terms energy: -128.863328 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.507 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -522.701861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.701861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.476448 (E_RNA) where: Base-Base interactions energy: -376.305 where: short stacking energy: -144.069 Base-Backbone interact. energy: 0.154 local terms energy: -148.326184 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -41.739 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -498.653929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.653929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039682 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -126.901 Base-Backbone interact. energy: 1.174 local terms energy: -141.690534 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -475.214599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.214599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.162073 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -134.556 Base-Backbone interact. energy: 2.396 local terms energy: -106.119922 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -6.536 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -459.098170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.098170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.720042 (E_RNA) where: Base-Base interactions energy: -341.618 where: short stacking energy: -128.070 Base-Backbone interact. energy: 4.169 local terms energy: -123.271537 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -356.627346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.627346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.769893 (E_RNA) where: Base-Base interactions energy: -272.341 where: short stacking energy: -103.092 Base-Backbone interact. energy: -0.937 local terms energy: -99.492001 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 16.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -582.346067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461241 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.000 local terms energy: -161.539140 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -582.895779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161980 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.001 local terms energy: -163.020973 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.204 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -541.772107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.772107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320656 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -146.416 Base-Backbone interact. energy: 2.616 local terms energy: -150.520773 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -529.042631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.042631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460861 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.247 local terms energy: -135.528282 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -550.434096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642748 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.458 local terms energy: -145.095696 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -503.637267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.637267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.210831 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -129.893 Base-Backbone interact. energy: 0.317 local terms energy: -144.244943 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -507.068206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.068206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.495566 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -135.423 Base-Backbone interact. energy: -0.971 local terms energy: -118.297115 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -36.072 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -476.740931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.740931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.731104 (E_RNA) where: Base-Base interactions energy: -360.506 where: short stacking energy: -130.437 Base-Backbone interact. energy: 2.826 local terms energy: -122.050653 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -35.666 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -468.533248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.533248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.655005 (E_RNA) where: Base-Base interactions energy: -351.483 where: short stacking energy: -133.155 Base-Backbone interact. energy: 1.494 local terms energy: -120.666078 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -38.810 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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -344.583054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.583054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.233463 (E_RNA) where: Base-Base interactions energy: -252.275 where: short stacking energy: -87.387 Base-Backbone interact. energy: -0.117 local terms energy: -101.841382 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -589.880397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271992 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.321 local terms energy: -159.450250 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -579.141498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239327 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.000 local terms energy: -159.042009 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -551.557403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.557403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.067803 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -143.193 Base-Backbone interact. energy: 0.736 local terms energy: -146.883504 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -533.494931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973690 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -141.305 Base-Backbone interact. energy: 2.866 local terms energy: -144.516973 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -545.646733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.646733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.128986 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.467 local terms energy: -151.761725 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -514.638732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.769788 (E_RNA) where: Base-Base interactions energy: -383.045 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.474 local terms energy: -132.522485 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -494.899700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.899700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.392451 (E_RNA) where: Base-Base interactions energy: -367.238 where: short stacking energy: -137.033 Base-Backbone interact. energy: 2.402 local terms energy: -130.556712 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -482.162841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.162841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.108050 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -125.820 Base-Backbone interact. energy: 2.819 local terms energy: -134.284132 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -35.246 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -468.779446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.779446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.772497 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -123.707 Base-Backbone interact. energy: 0.788 local terms energy: -118.709355 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -332.398685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.398685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.862128 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -81.289 Base-Backbone interact. energy: 0.458 local terms energy: -95.727293 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -589.066836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466506 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.651 local terms energy: -168.024702 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -580.986848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.089717 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.000 local terms energy: -165.218493 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -551.842011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491018 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -149.952 Base-Backbone interact. energy: 0.620 local terms energy: -148.575533 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -41.228 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -560.475509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654645 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.611 local terms energy: -151.433552 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -529.467772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.467772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082145 (E_RNA) where: Base-Base interactions energy: -388.020 where: short stacking energy: -144.256 Base-Backbone interact. energy: 0.037 local terms energy: -142.099279 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -39.861 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -511.798406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.509904 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.385 local terms energy: -130.991350 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -35.271 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: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -502.265073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889136 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -128.879 Base-Backbone interact. energy: 0.006 local terms energy: -139.299455 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -467.340810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.340810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.713940 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -124.025 Base-Backbone interact. energy: -1.101 local terms energy: -122.260753 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.246 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -486.769321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.769321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.109474 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.827 local terms energy: -115.651053 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -345.815231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.815231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.827826 (E_RNA) where: Base-Base interactions energy: -259.729 where: short stacking energy: -90.847 Base-Backbone interact. energy: 2.145 local terms energy: -96.481780 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -578.463147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.463147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560704 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.001 local terms energy: -156.497378 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.312 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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -583.427096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.427096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.695514 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.001 local terms energy: -165.628125 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.434 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: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -567.367851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.570174 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.303 local terms energy: -154.841371 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -46.571 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -534.309786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.309786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.550410 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.063 local terms energy: -131.759320 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -507.685786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.685786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.535628 (E_RNA) where: Base-Base interactions energy: -380.485 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.109 local terms energy: -128.941665 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 1.850 (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: 90 Temperature: 1.150000 Total energy: -517.517465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.517465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.739814 (E_RNA) where: Base-Base interactions energy: -378.301 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.292 local terms energy: -140.147004 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -40.229 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -516.664684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.664684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.559967 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -142.890 Base-Backbone interact. energy: 0.680 local terms energy: -134.962637 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -497.903088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.903088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189635 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.638 local terms energy: -147.157780 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -476.353327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.717292 (E_RNA) where: Base-Base interactions energy: -353.785 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.575 local terms energy: -124.356853 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -332.962810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.962810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.950430 (E_RNA) where: Base-Base interactions energy: -244.096 where: short stacking energy: -79.031 Base-Backbone interact. energy: 1.152 local terms energy: -100.237028 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -583.547625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030251 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.370 local terms energy: -163.652741 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -583.640606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.640606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694562 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.002 local terms energy: -154.767827 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.820 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -569.036816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.036816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423466 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.425 local terms energy: -148.151133 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.261 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: 91 Temperature: 1.050000 Total energy: -506.569152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.569152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.938468 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -137.350 Base-Backbone interact. energy: 1.162 local terms energy: -130.837719 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -524.246258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.729571 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -137.973 Base-Backbone interact. energy: 0.329 local terms energy: -129.723759 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -523.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.257240 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -133.069 Base-Backbone interact. energy: 1.813 local terms energy: -147.273428 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -501.469988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.469988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028090 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.534 local terms energy: -122.784487 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -502.259698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679293 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -127.892 Base-Backbone interact. energy: 0.273 local terms energy: -145.985107 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -40.212 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -472.711964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.711964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.093625 (E_RNA) where: Base-Base interactions energy: -358.064 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.846 local terms energy: -116.182931 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -324.456863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.456863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.142918 (E_RNA) where: Base-Base interactions energy: -231.371 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.327 local terms energy: -108.445014 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 15.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -592.999139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.999139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209473 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.001 local terms energy: -162.182182 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.385 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -581.801947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030083 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.003 local terms energy: -161.044648 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -556.450580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004711 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.315 local terms energy: -150.606696 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -524.029625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.029625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.225325 (E_RNA) where: Base-Base interactions energy: -394.018 where: short stacking energy: -130.900 Base-Backbone interact. energy: 0.414 local terms energy: -130.621879 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -33.771 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: 92 Temperature: 1.100000 Total energy: -544.320488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031487 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -152.650 Base-Backbone interact. energy: 1.632 local terms energy: -138.801420 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -532.163163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.163163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205708 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -148.316 Base-Backbone interact. energy: 0.065 local terms energy: -145.702864 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -40.563 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -520.799033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.799033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.056143 (E_RNA) where: Base-Base interactions energy: -384.551 where: short stacking energy: -138.950 Base-Backbone interact. energy: -0.850 local terms energy: -136.654583 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -38.158 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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -491.163939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.163939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.266297 (E_RNA) where: Base-Base interactions energy: -364.266 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.934 local terms energy: -127.066712 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -488.802594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.802594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294015 (E_RNA) where: Base-Base interactions energy: -362.782 where: short stacking energy: -124.864 Base-Backbone interact. energy: -1.417 local terms energy: -125.095076 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -38.422 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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -314.725883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.725883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.436689 (E_RNA) where: Base-Base interactions energy: -237.509 where: short stacking energy: -85.850 Base-Backbone interact. energy: 1.770 local terms energy: -91.697392 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -584.542610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.542610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807560 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.003 local terms energy: -156.445313 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -566.731131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.731131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.029091 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.376 local terms energy: -153.299923 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -573.270922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.270922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319041 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.316271 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.767 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -516.689310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.066452 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -132.822 Base-Backbone interact. energy: 0.153 local terms energy: -136.526175 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -35.555 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -541.149839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.149839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.498455 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -142.322 Base-Backbone interact. energy: 0.123 local terms energy: -151.662631 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -526.952776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.913449 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -139.790 Base-Backbone interact. energy: 0.891 local terms energy: -140.879514 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -518.963810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.963810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.903507 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -127.914 Base-Backbone interact. energy: 3.502 local terms energy: -146.380664 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -496.248819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.248819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.193330 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -132.087 Base-Backbone interact. energy: 0.470 local terms energy: -131.014952 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -479.709758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.709758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.223952 (E_RNA) where: Base-Base interactions energy: -356.840 where: short stacking energy: -133.591 Base-Backbone interact. energy: 4.891 local terms energy: -129.274966 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -347.371054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.371054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115495 (E_RNA) where: Base-Base interactions energy: -256.024 where: short stacking energy: -95.507 Base-Backbone interact. energy: 0.200 local terms energy: -113.291922 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 21.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -584.652312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924392 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.002 local terms energy: -162.362634 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -568.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.510820 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.223 local terms energy: -154.227118 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -582.070122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096071 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -159.325992 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -510.131201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.131201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339167 (E_RNA) where: Base-Base interactions energy: -388.345 where: short stacking energy: -131.762 Base-Backbone interact. energy: 0.735 local terms energy: -123.728960 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -32.221 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -532.145346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939499 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.473 local terms energy: -148.510924 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -517.531176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.531176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.973666 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -139.413 Base-Backbone interact. energy: 1.374 local terms energy: -144.300913 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -39.630 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -510.485444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.485444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019973 (E_RNA) where: Base-Base interactions energy: -369.969 where: short stacking energy: -134.140 Base-Backbone interact. energy: 0.070 local terms energy: -141.120966 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -506.082185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.082185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.427772 (E_RNA) where: Base-Base interactions energy: -376.065 where: short stacking energy: -143.644 Base-Backbone interact. energy: -1.055 local terms energy: -130.307613 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -37.644 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: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -484.477960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.477960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.620423 (E_RNA) where: Base-Base interactions energy: -349.996 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.186 local terms energy: -138.437996 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -352.280122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.280122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.641226 (E_RNA) where: Base-Base interactions energy: -259.512 where: short stacking energy: -84.900 Base-Backbone interact. energy: -1.005 local terms energy: -101.124228 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -587.332461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412593 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.025 local terms energy: -161.907724 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -564.165171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519162 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.382 local terms energy: -144.280129 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -570.952092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.952092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240373 (E_RNA) where: Base-Base interactions energy: -415.663 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.000 local terms energy: -155.576775 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -539.306943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345194 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -149.038 Base-Backbone interact. energy: 4.680 local terms energy: -145.477363 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -510.726462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.726462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168003 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -135.391 Base-Backbone interact. energy: 2.554 local terms energy: -148.529302 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -39.775 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -514.668535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.668535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.482330 (E_RNA) where: Base-Base interactions energy: -364.452 where: short stacking energy: -130.999 Base-Backbone interact. energy: -0.076 local terms energy: -150.954308 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -514.661815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.661815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.445118 (E_RNA) where: Base-Base interactions energy: -382.336 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.285 local terms energy: -132.824036 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -42.042 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: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -493.725916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.725916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.406348 (E_RNA) where: Base-Base interactions energy: -357.025 where: short stacking energy: -133.710 Base-Backbone interact. energy: 0.177 local terms energy: -138.558524 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -38.333 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -450.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.596166 (E_RNA) where: Base-Base interactions energy: -336.836 where: short stacking energy: -122.710 Base-Backbone interact. energy: -1.135 local terms energy: -113.624588 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -34.757 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -360.065856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.065856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.218688 (E_RNA) where: Base-Base interactions energy: -268.465 where: short stacking energy: -90.260 Base-Backbone interact. energy: 0.017 local terms energy: -97.769892 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -578.057653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305324 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.640 local terms energy: -159.042294 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.196 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: 96 Temperature: 0.950000 Total energy: -584.731855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.731855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092268 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.002 local terms energy: -165.291546 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -566.426353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681406 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.157 local terms energy: -146.040096 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -519.078499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.078499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.138310 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -143.082 Base-Backbone interact. energy: -1.585 local terms energy: -133.385689 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -520.143821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.143821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.865437 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -135.043 Base-Backbone interact. energy: 1.451 local terms energy: -142.318304 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -499.502842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.502842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.139613 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -134.078 Base-Backbone interact. energy: 0.081 local terms energy: -139.262882 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -499.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.657128 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -127.736 Base-Backbone interact. energy: 1.704 local terms energy: -126.359270 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -39.865 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: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -508.761067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.761067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.553461 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -140.185 Base-Backbone interact. energy: 1.518 local terms energy: -129.652813 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -471.605089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.605089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.942272 (E_RNA) where: Base-Base interactions energy: -348.200 where: short stacking energy: -122.982 Base-Backbone interact. energy: 0.720 local terms energy: -127.462875 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -359.746769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.746769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.292547 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -93.075 Base-Backbone interact. energy: 0.471 local terms energy: -111.781750 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -578.874248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218140 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.304 local terms energy: -157.804262 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -583.814408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.148911 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.003 local terms energy: -168.182464 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -51.732 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -566.918951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319973 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.003 local terms energy: -162.481028 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -541.943922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.412639 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -136.956 Base-Backbone interact. energy: 1.207 local terms energy: -145.516926 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -517.501511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.501511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.863627 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.256 local terms energy: -142.001299 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -502.780887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.780887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.058311 (E_RNA) where: Base-Base interactions energy: -376.574 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.170 local terms energy: -126.314222 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -33.329 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -483.944596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.944596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.696245 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -129.123 Base-Backbone interact. energy: 2.011 local terms energy: -115.502064 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -501.720841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.720841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.351682 (E_RNA) where: Base-Base interactions energy: -363.838 where: short stacking energy: -135.132 Base-Backbone interact. energy: -0.098 local terms energy: -140.936031 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -470.989429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.989429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.943722 (E_RNA) where: Base-Base interactions energy: -341.226 where: short stacking energy: -118.745 Base-Backbone interact. energy: 1.382 local terms energy: -135.099502 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -357.581008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.581008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.004106 (E_RNA) where: Base-Base interactions energy: -257.716 where: short stacking energy: -93.802 Base-Backbone interact. energy: 2.633 local terms energy: -113.921314 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -581.839941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.099287 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.002 local terms energy: -152.525256 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -574.434269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599421 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.446 local terms energy: -151.738310 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -44.862 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -546.260045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.839527 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.917 local terms energy: -146.933813 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -37.808 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -577.931417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115106 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.042 local terms energy: -157.011040 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -512.992395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.992395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.932471 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -136.093 Base-Backbone interact. energy: 3.424 local terms energy: -139.576549 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -35.124 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: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -516.460514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.460514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618840 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -141.164 Base-Backbone interact. energy: -1.196 local terms energy: -145.354951 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -486.916677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.916677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.079480 (E_RNA) where: Base-Base interactions energy: -367.720 where: short stacking energy: -129.638 Base-Backbone interact. energy: 3.109 local terms energy: -126.838228 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -496.032811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.032811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.718312 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.324 local terms energy: -134.995940 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -42.212 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: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -464.903971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.903971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.012432 (E_RNA) where: Base-Base interactions energy: -342.340 where: short stacking energy: -121.631 Base-Backbone interact. energy: -0.407 local terms energy: -124.266089 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -351.470041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.470041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.856759 (E_RNA) where: Base-Base interactions energy: -253.917 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.232 local terms energy: -106.019280 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 8.387 (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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -587.870908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.270272 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.067 local terms energy: -163.371606 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -547.135375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.135375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658692 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.237 local terms energy: -150.431099 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -559.096039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457135 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.470 local terms energy: -154.013171 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -566.331690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700826 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.002 local terms energy: -138.073495 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -515.351934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.190415 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.137 local terms energy: -137.147047 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -513.802885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.802885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.408898 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.739 local terms energy: -137.277053 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -505.144177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.144177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277154 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.130 local terms energy: -123.188097 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -40.275 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -500.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.220033 (E_RNA) where: Base-Base interactions energy: -366.065 where: short stacking energy: -132.032 Base-Backbone interact. energy: 1.172 local terms energy: -136.326534 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -470.296437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.296437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.145953 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -121.881 Base-Backbone interact. energy: 4.718 local terms energy: -126.028400 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -370.246573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.246573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251813 (E_RNA) where: Base-Base interactions energy: -261.330 where: short stacking energy: -82.286 Base-Backbone interact. energy: 0.501 local terms energy: -116.423492 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -589.763843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191801 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.000 local terms energy: -166.668975 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -546.691601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432905 (E_RNA) where: Base-Base interactions energy: -396.772 where: short stacking energy: -141.578 Base-Backbone interact. energy: -1.198 local terms energy: -149.463058 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -42.348 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -570.544278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831636 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -158.826264 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.919 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -560.868756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374316 (E_RNA) where: Base-Base interactions energy: -410.167 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.605 local terms energy: -150.603028 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -532.852191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.852191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168907 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -145.706 Base-Backbone interact. energy: 1.933 local terms energy: -142.761876 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.006 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -521.440365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.440365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.009470 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.102 local terms energy: -129.362548 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -513.217320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.217320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616441 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.314 local terms energy: -138.356182 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -486.440870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.440870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722288 (E_RNA) where: Base-Base interactions energy: -368.542 where: short stacking energy: -136.480 Base-Backbone interact. energy: 6.060 local terms energy: -125.240306 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -461.758548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.758548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.991728 (E_RNA) where: Base-Base interactions energy: -342.197 where: short stacking energy: -115.761 Base-Backbone interact. energy: 3.057 local terms energy: -128.852666 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -346.042248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.042248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.456134 (E_RNA) where: Base-Base interactions energy: -249.094 where: short stacking energy: -94.635 Base-Backbone interact. energy: 5.513 local terms energy: -109.875593 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -590.467012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659833 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.005 local terms energy: -160.697223 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -587.189347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310116 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.239 local terms energy: -166.334788 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -51.330 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -537.129693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.129693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.546893 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -140.799 Base-Backbone interact. energy: 0.240 local terms energy: -146.189123 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -546.891759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.891759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161839 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.522 local terms energy: -143.531830 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -536.723073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.104576 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -143.246 Base-Backbone interact. energy: 0.201 local terms energy: -140.585711 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -520.507975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.507975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885238 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -139.791 Base-Backbone interact. energy: 6.256 local terms energy: -135.655585 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -511.192647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.192647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742466 (E_RNA) where: Base-Base interactions energy: -372.721 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.757 local terms energy: -139.264477 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -39.048 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: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -487.373779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.917773 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.022 local terms energy: -132.491662 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -38.800 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -487.995505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.995505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.374633 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -131.355 Base-Backbone interact. energy: 0.551 local terms energy: -114.284077 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -329.067626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.984081 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -85.804 Base-Backbone interact. energy: 1.854 local terms energy: -104.742761 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 13.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -592.537266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.601027 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.042 local terms energy: -163.101827 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.967 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: 102 Temperature: 0.950000 Total energy: -587.428154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756164 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.002 local terms energy: -158.035262 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -569.098578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450112 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.340 local terms energy: -153.942768 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -529.461137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.461137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.405716 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -141.585 Base-Backbone interact. energy: 0.610 local terms energy: -140.646443 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -39.145 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -532.105168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.105168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.708689 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -151.863 Base-Backbone interact. energy: 3.378 local terms energy: -139.262418 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -528.958487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.958487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.868386 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -141.631 Base-Backbone interact. energy: 1.074 local terms energy: -145.618677 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -508.238926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.598928 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -145.507 Base-Backbone interact. energy: 1.977 local terms energy: -126.577772 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -40.747 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -488.217809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.217809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.175219 (E_RNA) where: Base-Base interactions energy: -356.792 where: short stacking energy: -129.807 Base-Backbone interact. energy: 1.995 local terms energy: -134.378107 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -478.892056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.892056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.709639 (E_RNA) where: Base-Base interactions energy: -357.461 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.500 local terms energy: -122.748921 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -385.116298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.116298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.900937 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -101.954 Base-Backbone interact. energy: 0.865 local terms energy: -106.376958 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 7.785 (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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -586.848735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.377791 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.006 local terms energy: -160.641500 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -592.559396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001065 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.000 local terms energy: -171.362887 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -563.066269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.328393 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -152.908 Base-Backbone interact. energy: 2.201 local terms energy: -152.636973 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -45.994 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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -529.295235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.435962 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -138.538 Base-Backbone interact. energy: 0.566 local terms energy: -145.228111 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -537.879708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030845 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -144.500 Base-Backbone interact. energy: 0.357 local terms energy: -147.328433 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -502.128807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.128807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.749368 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -135.922 Base-Backbone interact. energy: 3.363 local terms energy: -127.332396 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -35.939 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: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -496.868494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.889091 (E_RNA) where: Base-Base interactions energy: -376.522 where: short stacking energy: -140.675 Base-Backbone interact. energy: 3.387 local terms energy: -127.754668 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -492.503241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.503241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.005179 (E_RNA) where: Base-Base interactions energy: -368.546 where: short stacking energy: -135.000 Base-Backbone interact. energy: 3.681 local terms energy: -128.140324 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -462.222240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.222240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.516135 (E_RNA) where: Base-Base interactions energy: -345.057 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.129 local terms energy: -125.330159 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -394.121672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.121672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.981590 (E_RNA) where: Base-Base interactions energy: -311.809 where: short stacking energy: -109.207 Base-Backbone interact. energy: 0.868 local terms energy: -97.938220 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -589.949901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.949901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.303839 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.003 local terms energy: -160.158029 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -48.138 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -583.037690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196658 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.001 local terms energy: -159.239693 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -540.115935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.064300 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -143.075 Base-Backbone interact. energy: 0.683 local terms energy: -148.818174 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -552.672666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.672666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188179 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.288 local terms energy: -140.490272 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.516 (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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -525.653131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957856 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -142.933 Base-Backbone interact. energy: 3.641 local terms energy: -143.175017 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -509.799253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.908605 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -146.430 Base-Backbone interact. energy: 4.998 local terms energy: -132.940054 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -510.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.441996 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.081 local terms energy: -127.554537 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -495.221373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.221373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.727122 (E_RNA) where: Base-Base interactions energy: -362.497 where: short stacking energy: -124.410 Base-Backbone interact. energy: 0.218 local terms energy: -133.448381 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -36.110 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -469.313518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.313518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980735 (E_RNA) where: Base-Base interactions energy: -336.946 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.396 local terms energy: -133.638858 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -371.730916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.730916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.056189 (E_RNA) where: Base-Base interactions energy: -273.428 where: short stacking energy: -101.703 Base-Backbone interact. energy: 5.478 local terms energy: -113.106623 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -590.114277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257059 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.244 local terms energy: -163.364090 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.932 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: 105 Temperature: 0.950000 Total energy: -589.355996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595840 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.002 local terms energy: -166.335911 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -539.769706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.043273 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -144.859 Base-Backbone interact. energy: -2.764 local terms energy: -137.499548 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -529.839435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155133 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.146 local terms energy: -144.173023 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -37.835 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -546.941511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.941511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.291783 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.442 local terms energy: -148.877259 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -516.019540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.019540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.428758 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.342 local terms energy: -144.215078 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -500.989283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.989283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.981270 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -133.019 Base-Backbone interact. energy: 1.599 local terms energy: -131.537397 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -39.884 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: 105 Temperature: 1.250000 Total energy: -486.022845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.022845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.845110 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.390 local terms energy: -136.340807 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -491.412221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.412221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.409798 (E_RNA) where: Base-Base interactions energy: -358.327 where: short stacking energy: -128.106 Base-Backbone interact. energy: -1.154 local terms energy: -133.929061 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -385.066663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.066663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.479847 (E_RNA) where: Base-Base interactions energy: -297.489 where: short stacking energy: -96.322 Base-Backbone interact. energy: 0.933 local terms energy: -96.678346 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -591.199550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597288 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.002 local terms energy: -163.138114 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -580.779015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926449 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.002 local terms energy: -157.337137 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -531.968250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.968250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.948039 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.339 local terms energy: -130.596220 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -537.921123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.921123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.675203 (E_RNA) where: Base-Base interactions energy: -394.073 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.988 local terms energy: -143.614192 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -38.561 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: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -529.794628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.794628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.298230 (E_RNA) where: Base-Base interactions energy: -388.050 where: short stacking energy: -139.442 Base-Backbone interact. energy: -1.006 local terms energy: -141.242809 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -528.859129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.859129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.653272 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.447 local terms energy: -129.649664 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -491.911632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.911632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.214832 (E_RNA) where: Base-Base interactions energy: -372.325 where: short stacking energy: -136.382 Base-Backbone interact. energy: 0.697 local terms energy: -122.586608 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -38.107 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -499.089484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.089484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.063406 (E_RNA) where: Base-Base interactions energy: -367.625 where: short stacking energy: -133.381 Base-Backbone interact. energy: 1.920 local terms energy: -134.358687 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -479.321304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.321304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.655192 (E_RNA) where: Base-Base interactions energy: -342.767 where: short stacking energy: -124.439 Base-Backbone interact. energy: -1.319 local terms energy: -136.569132 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -402.500665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.500665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.257604 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -104.280 Base-Backbone interact. energy: -0.718 local terms energy: -106.513777 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -602.658748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993336 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.001 local terms energy: -167.861328 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -548.703564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489300 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -150.456 Base-Backbone interact. energy: -0.082 local terms energy: -143.867791 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -569.045281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374354 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.001 local terms energy: -154.622082 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -51.196 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -532.135653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.204122 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -139.181 Base-Backbone interact. energy: -1.983 local terms energy: -142.622614 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -43.452 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -532.273124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.273124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.890638 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -141.538 Base-Backbone interact. energy: 1.455 local terms energy: -140.508623 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -531.769654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.769654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837435 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.512 local terms energy: -136.242859 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -482.494365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.494365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.179977 (E_RNA) where: Base-Base interactions energy: -360.220 where: short stacking energy: -135.046 Base-Backbone interact. energy: 0.930 local terms energy: -125.890370 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -38.195 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -472.044907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.044907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.521139 (E_RNA) where: Base-Base interactions energy: -330.743 where: short stacking energy: -121.690 Base-Backbone interact. energy: 3.202 local terms energy: -145.980473 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -488.327101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.297598 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.241 local terms energy: -119.114093 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -39.224 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: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -383.239637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.239637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.960203 (E_RNA) where: Base-Base interactions energy: -287.637 where: short stacking energy: -96.235 Base-Backbone interact. energy: 1.616 local terms energy: -103.938732 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 6.721 (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: 108 Temperature: 0.900000 Total energy: -592.043204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181021 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.001 local terms energy: -160.913779 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -545.641090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628746 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -147.362 Base-Backbone interact. energy: -1.936 local terms energy: -153.297243 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -577.235561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465426 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.003 local terms energy: -153.811589 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.027 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -537.940324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.940324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102691 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.630 local terms energy: -141.417198 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -544.451247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139260 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.367 local terms energy: -143.237033 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -43.833 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -512.569488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.569488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096284 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -137.027 Base-Backbone interact. energy: 3.950 local terms energy: -140.492960 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -494.646091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.646091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647555 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -134.352 Base-Backbone interact. energy: 0.859 local terms energy: -128.448326 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -464.920051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.920051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.660373 (E_RNA) where: Base-Base interactions energy: -337.963 where: short stacking energy: -115.991 Base-Backbone interact. energy: 1.174 local terms energy: -131.871114 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 3.740 (S_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: 108 Temperature: 1.300000 Total energy: -491.630704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.630704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.404772 (E_RNA) where: Base-Base interactions energy: -364.846 where: short stacking energy: -138.775 Base-Backbone interact. energy: 0.263 local terms energy: -127.821542 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -397.727105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.727105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.412621 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -97.336 Base-Backbone interact. energy: 3.779 local terms energy: -114.639570 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -597.840498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.840498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139058 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.002 local terms energy: -163.964231 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -582.515782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.739114 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.004 local terms energy: -166.827361 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -50.242 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -548.762875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.017352 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -141.358 Base-Backbone interact. energy: 1.262 local terms energy: -152.626279 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -41.875 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -556.383360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784864 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.412 local terms energy: -147.936888 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -534.513550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.513550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.232686 (E_RNA) where: Base-Base interactions energy: -392.229 where: short stacking energy: -145.321 Base-Backbone interact. energy: 3.649 local terms energy: -146.652468 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -39.235 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -509.508809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.508809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.824196 (E_RNA) where: Base-Base interactions energy: -372.585 where: short stacking energy: -134.740 Base-Backbone interact. energy: 0.815 local terms energy: -139.055005 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -519.221862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.221862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.378705 (E_RNA) where: Base-Base interactions energy: -382.385 where: short stacking energy: -141.370 Base-Backbone interact. energy: 0.476 local terms energy: -138.470087 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -494.789602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.789602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.800755 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -128.844 Base-Backbone interact. energy: 2.496 local terms energy: -127.119375 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -466.277611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.277611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.096601 (E_RNA) where: Base-Base interactions energy: -343.023 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.045 local terms energy: -126.028556 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -388.562924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.562924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.913982 (E_RNA) where: Base-Base interactions energy: -309.979 where: short stacking energy: -100.632 Base-Backbone interact. energy: 0.683 local terms energy: -87.029855 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -592.334823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457996 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -159.871570 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -583.889149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253375 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.000 local terms energy: -162.131004 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -553.419505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.419505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.607627 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.412 local terms energy: -151.730029 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -532.478180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762644 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -143.818 Base-Backbone interact. energy: -1.345 local terms energy: -147.868050 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -521.761011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.761011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895807 (E_RNA) where: Base-Base interactions energy: -380.789 where: short stacking energy: -140.357 Base-Backbone interact. energy: 1.760 local terms energy: -143.866836 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -39.258 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -514.010131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.496198 (E_RNA) where: Base-Base interactions energy: -380.819 where: short stacking energy: -127.766 Base-Backbone interact. energy: -1.091 local terms energy: -132.585752 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -514.221704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.656702 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -131.068 Base-Backbone interact. energy: 0.932 local terms energy: -144.596869 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.827 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -475.898066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.898066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.865822 (E_RNA) where: Base-Base interactions energy: -346.448 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.706 local terms energy: -131.711921 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -36.727 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -466.135765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.135765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.955784 (E_RNA) where: Base-Base interactions energy: -352.919 where: short stacking energy: -129.726 Base-Backbone interact. energy: 0.649 local terms energy: -117.685250 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -390.369574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.369574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.415402 (E_RNA) where: Base-Base interactions energy: -288.816 where: short stacking energy: -99.178 Base-Backbone interact. energy: 1.142 local terms energy: -107.741173 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -591.446374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695025 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.003 local terms energy: -163.033470 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -588.051403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507431 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.006 local terms energy: -158.414718 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -554.116396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.116396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359538 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -152.795 Base-Backbone interact. energy: 0.282 local terms energy: -146.312915 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -532.114787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.995422 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -146.518 Base-Backbone interact. energy: 2.448 local terms energy: -143.013903 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -530.780605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.409810 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -138.053 Base-Backbone interact. energy: 2.680 local terms energy: -144.037468 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -502.034146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.034146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.332487 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -141.282 Base-Backbone interact. energy: 1.967 local terms energy: -120.180096 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -507.247587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.247587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063121 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -131.145 Base-Backbone interact. energy: 4.627 local terms energy: -135.130878 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -474.729226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.729226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.544456 (E_RNA) where: Base-Base interactions energy: -341.395 where: short stacking energy: -122.188 Base-Backbone interact. energy: 0.302 local terms energy: -138.450922 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -477.734124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.734124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115918 (E_RNA) where: Base-Base interactions energy: -338.840 where: short stacking energy: -127.278 Base-Backbone interact. energy: -0.422 local terms energy: -140.853872 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -380.566438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.566438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.348143 (E_RNA) where: Base-Base interactions energy: -280.217 where: short stacking energy: -92.563 Base-Backbone interact. energy: 0.909 local terms energy: -107.039726 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -589.061639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241624 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.045 local terms energy: -163.221274 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -588.642823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.642823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844652 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.414 local terms energy: -164.148463 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.550 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -561.688666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896935 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.561 local terms energy: -145.136582 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -514.350908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.350908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456293 (E_RNA) where: Base-Base interactions energy: -371.999 where: short stacking energy: -139.400 Base-Backbone interact. energy: -1.003 local terms energy: -142.454605 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -526.839217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.839217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.847828 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -137.564 Base-Backbone interact. energy: -1.517 local terms energy: -133.282140 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.579 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -497.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.435561 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.856 local terms energy: -136.068024 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -40.908 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -504.434313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.434313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.811556 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.787 local terms energy: -134.379586 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -465.415985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.415985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.133558 (E_RNA) where: Base-Base interactions energy: -346.066 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.616 local terms energy: -122.451496 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -486.416940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.416940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.135956 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.151 local terms energy: -122.457634 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -33.117 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -386.163139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.163139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.398335 (E_RNA) where: Base-Base interactions energy: -289.561 where: short stacking energy: -102.993 Base-Backbone interact. energy: 0.083 local terms energy: -104.919719 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -592.562931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.562931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.873616 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.079 local terms energy: -162.830721 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -588.232017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435720 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -162.363544 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.972 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -572.362930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451091 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.377 local terms energy: -153.604275 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.483 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -528.188957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.188957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682055 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.406 local terms energy: -136.686848 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -520.637215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.637215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.080046 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.137 local terms energy: -141.985749 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -511.990913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.990913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.622315 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -135.056 Base-Backbone interact. energy: 1.109 local terms energy: -132.960307 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -39.731 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -498.341285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.341285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.261080 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.337 local terms energy: -126.462636 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -35.169 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -480.944243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.944243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.158179 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -133.579 Base-Backbone interact. energy: -0.483 local terms energy: -125.575485 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -496.948025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.948025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.777601 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -135.702 Base-Backbone interact. energy: -1.357 local terms energy: -140.217011 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -395.538325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.538325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.283258 (E_RNA) where: Base-Base interactions energy: -288.804 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.286 local terms energy: -112.192930 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -584.768293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219991 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.001 local terms energy: -161.916811 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.357 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -585.493284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815758 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.003 local terms energy: -163.068806 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -559.564693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135536 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.366 local terms energy: -148.272563 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -44.526 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: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -530.088326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.088326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780093 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -137.579 Base-Backbone interact. energy: 1.116 local terms energy: -149.915351 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -37.217 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -530.597463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.597463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.955210 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -141.008 Base-Backbone interact. energy: 1.669 local terms energy: -148.461900 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -496.855392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.855392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.276202 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -135.966 Base-Backbone interact. energy: 0.364 local terms energy: -125.102554 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -482.956169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741694 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -122.307 Base-Backbone interact. energy: 0.562 local terms energy: -122.181422 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -35.080 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -489.276982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.276982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.231291 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -128.162 Base-Backbone interact. energy: -0.479 local terms energy: -131.183409 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -483.698076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.698076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946796 (E_RNA) where: Base-Base interactions energy: -354.600 where: short stacking energy: -128.728 Base-Backbone interact. energy: 2.484 local terms energy: -132.830251 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -384.565490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.565490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.330756 (E_RNA) where: Base-Base interactions energy: -281.182 where: short stacking energy: -100.409 Base-Backbone interact. energy: -0.132 local terms energy: -112.016120 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -589.813480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.813480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956266 (E_RNA) where: Base-Base interactions energy: -428.528 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.042 local terms energy: -161.386697 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.332 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: 115 Temperature: 0.950000 Total energy: -589.723649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059002 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.001 local terms energy: -165.606146 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -51.825 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -561.455311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728346 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.338 local terms energy: -148.745987 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -538.691282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.691282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396332 (E_RNA) where: Base-Base interactions energy: -395.425 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.263 local terms energy: -143.708574 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -522.429844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.429844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.191525 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -146.454 Base-Backbone interact. energy: 3.953 local terms energy: -138.472845 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -526.969570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.969570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642281 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.660 local terms energy: -127.784498 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -502.249943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.249943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838351 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.318 local terms energy: -132.526949 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -40.287 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -498.695417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.695417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.078108 (E_RNA) where: Base-Base interactions energy: -367.953 where: short stacking energy: -137.575 Base-Backbone interact. energy: -1.792 local terms energy: -131.333157 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -497.504569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.504569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.975295 (E_RNA) where: Base-Base interactions energy: -371.679 where: short stacking energy: -137.410 Base-Backbone interact. energy: 1.143 local terms energy: -127.439160 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -394.134784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.444157 (E_RNA) where: Base-Base interactions energy: -291.817 where: short stacking energy: -108.827 Base-Backbone interact. energy: 1.563 local terms energy: -111.190431 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -595.210947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.414863 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.000 local terms energy: -165.642711 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -585.082246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288886 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.002 local terms energy: -166.888903 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.622 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -565.164879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.331383 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.485 local terms energy: -163.346844 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -524.810083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.810083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.489905 (E_RNA) where: Base-Base interactions energy: -380.450 where: short stacking energy: -143.729 Base-Backbone interact. energy: 0.191 local terms energy: -145.230998 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -520.225294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.674398 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -142.635 Base-Backbone interact. energy: 0.212 local terms energy: -127.461575 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -520.872664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.128032 (E_RNA) where: Base-Base interactions energy: -386.256 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.610 local terms energy: -134.262618 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -38.140 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: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -490.147911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408524 (E_RNA) where: Base-Base interactions energy: -356.125 where: short stacking energy: -131.870 Base-Backbone interact. energy: 0.527 local terms energy: -138.809977 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -494.366918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.366918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.646511 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.590 local terms energy: -126.214668 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -38.409 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -497.350346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.002026 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.600 local terms energy: -139.670718 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -40.392 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: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -407.381307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.381307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.313158 (E_RNA) where: Base-Base interactions energy: -292.079 where: short stacking energy: -101.988 Base-Backbone interact. energy: -0.158 local terms energy: -122.076246 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -587.911538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120737 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.014 local terms energy: -161.342619 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -592.002216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.166501 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.004 local terms energy: -160.213227 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -562.421188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530973 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.600 local terms energy: -148.791967 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -532.689075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.689075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886753 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.127 local terms energy: -129.365072 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -522.721825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.721825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.250398 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.823 local terms energy: -140.098450 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -495.730342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.730342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.220247 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.470 local terms energy: -128.520463 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -510.025499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.025499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.550581 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -132.588 Base-Backbone interact. energy: 2.067 local terms energy: -139.189493 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -35.810 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -484.579577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.524397 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -136.840 Base-Backbone interact. energy: 1.451 local terms energy: -124.846712 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -39.409 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -484.239771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.861332 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.092 local terms energy: -117.091509 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -405.538917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.538917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.536502 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -101.886 Base-Backbone interact. energy: 1.478 local terms energy: -108.161116 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -587.845737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.874059 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.001 local terms energy: -159.218824 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -593.105505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.105505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326501 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.001 local terms energy: -165.746328 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -532.114088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.749954 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -145.005 Base-Backbone interact. energy: 0.091 local terms energy: -146.925304 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -555.309112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462468 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.078 local terms energy: -146.150463 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -523.909385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.909385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.142781 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -144.239 Base-Backbone interact. energy: -1.808 local terms energy: -148.829949 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -40.837 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -488.071542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.071542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.494174 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -128.329 Base-Backbone interact. energy: -0.466 local terms energy: -132.407873 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -502.328769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.328769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.574272 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.426 local terms energy: -134.147217 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -501.917784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.917784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.870240 (E_RNA) where: Base-Base interactions energy: -366.719 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.856 local terms energy: -136.294744 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -476.519629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.519629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.991481 (E_RNA) where: Base-Base interactions energy: -362.479 where: short stacking energy: -127.624 Base-Backbone interact. energy: 0.084 local terms energy: -116.596168 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -412.217527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.217527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.687030 (E_RNA) where: Base-Base interactions energy: -306.132 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.593 local terms energy: -108.962356 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -594.733768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.881864 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.131 local terms energy: -166.393230 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -593.177325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.177325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767535 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.001 local terms energy: -156.712047 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -532.608573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.608573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.320177 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -143.147 Base-Backbone interact. energy: 2.051 local terms energy: -136.778919 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -41.162 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -550.488362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796190 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -154.440 Base-Backbone interact. energy: 1.452 local terms energy: -144.886630 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -523.797732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.649521 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -145.252 Base-Backbone interact. energy: 1.415 local terms energy: -136.769249 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -515.170610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.170610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106223 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -138.643 Base-Backbone interact. energy: 0.751 local terms energy: -143.184693 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 3.936 (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: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -496.730586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.730586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.066658 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.428 local terms energy: -120.318646 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -37.019 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -457.483697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.483697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.203470 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -126.196 Base-Backbone interact. energy: 0.943 local terms energy: -113.699295 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -497.055226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.025641 (E_RNA) where: Base-Base interactions energy: -370.753 where: short stacking energy: -137.314 Base-Backbone interact. energy: 1.072 local terms energy: -128.344664 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -36.524 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -404.857215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.857215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.537554 (E_RNA) where: Base-Base interactions energy: -307.713 where: short stacking energy: -103.825 Base-Backbone interact. energy: 5.173 local terms energy: -104.997481 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -586.873734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340964 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.005 local terms energy: -164.133025 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -583.749419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950387 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.000 local terms energy: -162.418537 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -559.842666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889346 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.678 local terms energy: -146.282632 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -43.926 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -531.343533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.343533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305335 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.167 local terms energy: -134.867620 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -529.069173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.069173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.767808 (E_RNA) where: Base-Base interactions energy: -382.202 where: short stacking energy: -143.823 Base-Backbone interact. energy: 1.655 local terms energy: -149.221157 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -39.315 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: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -510.887980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.887980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948812 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.027 local terms energy: -141.822425 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -41.331 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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -497.541079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.541079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.967000 (E_RNA) where: Base-Base interactions energy: -372.422 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.251 local terms energy: -125.293559 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -484.573771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.573771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.020688 (E_RNA) where: Base-Base interactions energy: -353.662 where: short stacking energy: -135.073 Base-Backbone interact. energy: 1.815 local terms energy: -139.173411 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 6.447 (S_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: 120 Temperature: 1.300000 Total energy: -486.446841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.446841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.130068 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -130.469 Base-Backbone interact. energy: 0.367 local terms energy: -128.114865 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -32.854 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -396.572618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.572618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.546555 (E_RNA) where: Base-Base interactions energy: -282.334 where: short stacking energy: -97.715 Base-Backbone interact. energy: 0.929 local terms energy: -118.141806 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -26.059 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -584.858614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.363296 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.128 local terms energy: -164.880594 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -564.941364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.941364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484750 (E_RNA) where: Base-Base interactions energy: -408.286 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.496 local terms energy: -156.702425 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -46.063 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -577.794620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050675 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.643443 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -52.233 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: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -537.454854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.454854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980572 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -143.459 Base-Backbone interact. energy: -1.747 local terms energy: -142.146583 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -40.200 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -516.259628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.928826 (E_RNA) where: Base-Base interactions energy: -386.291 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.141 local terms energy: -130.496087 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -36.724 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: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -504.672431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561788 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -142.552 Base-Backbone interact. energy: 0.275 local terms energy: -123.235168 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -39.082 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -500.143993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.143993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.160223 (E_RNA) where: Base-Base interactions energy: -362.760 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.274 local terms energy: -138.126155 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -506.688514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.824107 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -140.016 Base-Backbone interact. energy: 2.694 local terms energy: -123.303402 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.453 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -456.019520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.019520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.053662 (E_RNA) where: Base-Base interactions energy: -350.506 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.931 local terms energy: -106.615905 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -34.819 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -363.767203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.767203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.131217 (E_RNA) where: Base-Base interactions energy: -265.963 where: short stacking energy: -89.928 Base-Backbone interact. energy: 0.272 local terms energy: -112.440330 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 14.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -588.893293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136021 (E_RNA) where: Base-Base interactions energy: -424.208 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.001 local terms energy: -164.927335 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -52.027 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -560.573191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006462 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -154.638 Base-Backbone interact. energy: -1.257 local terms energy: -152.589057 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -542.916275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.377490 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.638 local terms energy: -134.916962 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -39.318 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -574.912647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.372654 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.576 local terms energy: -152.818256 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.000 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -528.206536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.206536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.945889 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.910 local terms energy: -141.352808 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -508.842726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.842726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921560 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -141.439 Base-Backbone interact. energy: 2.922 local terms energy: -142.583961 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.393 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -505.333696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.333696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338652 (E_RNA) where: Base-Base interactions energy: -379.525 where: short stacking energy: -136.321 Base-Backbone interact. energy: 5.549 local terms energy: -132.362354 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -35.154 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -493.615703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.615703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.273401 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.543 local terms energy: -129.670391 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -38.600 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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -449.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.512835 (E_RNA) where: Base-Base interactions energy: -335.661 where: short stacking energy: -123.988 Base-Backbone interact. energy: -0.146 local terms energy: -116.705998 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -368.768184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.768184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.841600 (E_RNA) where: Base-Base interactions energy: -265.549 where: short stacking energy: -78.194 Base-Backbone interact. energy: 0.049 local terms energy: -111.341518 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -580.977304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.977304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028370 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.001 local terms energy: -156.465597 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -561.629456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857802 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.565 local terms energy: -151.550645 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -543.497407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.497407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.041627 (E_RNA) where: Base-Base interactions energy: -406.130 where: short stacking energy: -151.180 Base-Backbone interact. energy: 0.775 local terms energy: -138.685962 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -39.584 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: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -573.585884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844774 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.001 local terms energy: -152.346571 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -521.859427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.859427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521811 (E_RNA) where: Base-Base interactions energy: -387.838 where: short stacking energy: -143.835 Base-Backbone interact. energy: 0.314 local terms energy: -134.997945 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -521.452465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.452465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.879335 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.876 local terms energy: -138.761989 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -511.467430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.467430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.878336 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -135.744 Base-Backbone interact. energy: 1.944 local terms energy: -124.353252 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -500.464199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.343287 (E_RNA) where: Base-Base interactions energy: -362.762 where: short stacking energy: -129.820 Base-Backbone interact. energy: 0.807 local terms energy: -139.388514 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -447.574627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.574627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.174009 (E_RNA) where: Base-Base interactions energy: -329.397 where: short stacking energy: -112.439 Base-Backbone interact. energy: -0.148 local terms energy: -119.628712 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -378.365313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.365313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.643824 (E_RNA) where: Base-Base interactions energy: -291.274 where: short stacking energy: -103.129 Base-Backbone interact. energy: -0.593 local terms energy: -90.777476 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -581.552702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663379 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.103880 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -570.760147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.760147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879098 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.528 local terms energy: -156.686769 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -585.304000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550271 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.123 local terms energy: -161.215232 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.751 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -532.478093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.831142 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.291 local terms energy: -139.326124 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -41.431 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: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -530.160548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346592 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.668 local terms energy: -120.763634 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -526.110847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051971 (E_RNA) where: Base-Base interactions energy: -380.225 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.473 local terms energy: -146.353776 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -496.792717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.792717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.915795 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -136.165 Base-Backbone interact. energy: 1.617 local terms energy: -132.340287 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -503.824129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.824129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436233 (E_RNA) where: Base-Base interactions energy: -373.112 where: short stacking energy: -136.236 Base-Backbone interact. energy: -0.676 local terms energy: -130.648607 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -446.821385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.821385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.996759 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -127.621 Base-Backbone interact. energy: -0.849 local terms energy: -110.361027 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -371.021347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.021347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.069044 (E_RNA) where: Base-Base interactions energy: -282.057 where: short stacking energy: -94.572 Base-Backbone interact. energy: -0.918 local terms energy: -98.094096 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -586.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761283 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.008 local terms energy: -158.029696 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.466 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: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -570.625791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.625791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056361 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.274 local terms energy: -158.072626 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -47.640 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -579.773121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.773121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043149 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.003 local terms energy: -164.032456 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -534.288966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.288966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.460111 (E_RNA) where: Base-Base interactions energy: -391.113 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.754 local terms energy: -144.592729 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -517.898058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.898058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643647 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -136.370 Base-Backbone interact. energy: -0.925 local terms energy: -142.410444 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -40.959 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: 125 Temperature: 1.150000 Total energy: -536.275947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.275947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.763564 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.379 local terms energy: -146.720936 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -493.524987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.479873 (E_RNA) where: Base-Base interactions energy: -362.961 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.285 local terms energy: -132.233327 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -469.512275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.512275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.689196 (E_RNA) where: Base-Base interactions energy: -343.117 where: short stacking energy: -131.184 Base-Backbone interact. energy: 0.576 local terms energy: -132.148251 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 5.177 (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: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -481.779978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.779978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.825670 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.749 local terms energy: -131.074656 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -360.460476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.460476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.543716 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -89.729 Base-Backbone interact. energy: -1.034 local terms energy: -103.063850 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -575.075896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203557 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.296 local terms energy: -151.640540 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -584.479257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752440 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.029 local terms energy: -160.830360 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.336 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -549.112186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684121 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.859 local terms energy: -147.673956 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -40.769 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -578.372841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182202 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.001 local terms energy: -167.073588 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -52.702 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -531.719298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.719298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.258973 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.291 local terms energy: -125.093548 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -516.293944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.293944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.123717 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -129.992 Base-Backbone interact. energy: 0.537 local terms energy: -140.606383 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -38.560 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -500.682448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.682448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.207118 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -135.273 Base-Backbone interact. energy: -1.006 local terms energy: -126.686718 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -34.209 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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -472.227138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.227138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.900546 (E_RNA) where: Base-Base interactions energy: -345.941 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.674 local terms energy: -127.284810 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -477.925545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165944 (E_RNA) where: Base-Base interactions energy: -357.602 where: short stacking energy: -139.769 Base-Backbone interact. energy: 3.201 local terms energy: -124.765580 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -381.558407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.558407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604245 (E_RNA) where: Base-Base interactions energy: -282.598 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.314 local terms energy: -107.691900 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -578.137605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516834 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.546 local terms energy: -155.162049 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -44.721 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: 127 Temperature: 0.950000 Total energy: -582.991005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454073 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.003 local terms energy: -157.327833 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -539.053610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.053610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064315 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -142.201 Base-Backbone interact. energy: -1.872 local terms energy: -149.459750 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -569.740717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045201 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.003 local terms energy: -157.365730 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -529.630721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.630721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062162 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -142.892 Base-Backbone interact. energy: 0.863 local terms energy: -145.491858 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -520.852491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.852491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.785395 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.128 local terms energy: -131.439400 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -506.929083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.929083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.366445 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -138.713 Base-Backbone interact. energy: 1.906 local terms energy: -131.942663 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -37.972 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: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -475.736491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.736491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.669460 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -117.361 Base-Backbone interact. energy: -1.943 local terms energy: -134.939125 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -459.637098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.637098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.676551 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -130.264 Base-Backbone interact. energy: -0.476 local terms energy: -115.661168 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -379.974296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.974296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.101834 (E_RNA) where: Base-Base interactions energy: -280.733 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.784 local terms energy: -109.584424 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -588.829262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962042 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.123 local terms energy: -168.153059 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -569.042584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.042584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578205 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.270 local terms energy: -155.778928 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -45.300 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -582.306670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.306670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467180 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.046 local terms energy: -168.217363 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.301 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: 128 Temperature: 1.050000 Total energy: -533.881523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.881523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537210 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -144.337 Base-Backbone interact. energy: 0.407 local terms energy: -137.670717 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -37.834 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -514.945368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.945368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.737949 (E_RNA) where: Base-Base interactions energy: -372.605 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.021 local terms energy: -143.112103 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -40.478 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -514.484551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.484551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.311552 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -140.466 Base-Backbone interact. energy: 0.129 local terms energy: -133.696704 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -509.375656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.375656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570453 (E_RNA) where: Base-Base interactions energy: -374.153 where: short stacking energy: -147.963 Base-Backbone interact. energy: 1.329 local terms energy: -137.746507 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -507.816004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.816004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.628148 (E_RNA) where: Base-Base interactions energy: -371.899 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.783 local terms energy: -135.945523 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -470.959448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.959448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.116821 (E_RNA) where: Base-Base interactions energy: -350.648 where: short stacking energy: -131.283 Base-Backbone interact. energy: 2.887 local terms energy: -128.356151 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -353.806495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.806495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.906436 (E_RNA) where: Base-Base interactions energy: -247.221 where: short stacking energy: -84.117 Base-Backbone interact. energy: 1.629 local terms energy: -115.313886 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -593.811417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.055852 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.239 local terms energy: -168.431151 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.920 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: 129 Temperature: 0.950000 Total energy: -583.555295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945270 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.006 local terms energy: -160.613166 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -560.826311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.826311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077039 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.456 local terms energy: -146.739959 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -534.101682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.880091 (E_RNA) where: Base-Base interactions energy: -388.221 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.093 local terms energy: -146.566147 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -41.564 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -512.429401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.041547 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.365 local terms energy: -136.686844 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -516.778424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.778424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.439586 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.117 local terms energy: -140.875702 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -512.850490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.842370 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.009 local terms energy: -138.645908 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -38.725 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: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -493.797383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.275177 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.358 local terms energy: -124.474511 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -456.996738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.996738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.783756 (E_RNA) where: Base-Base interactions energy: -343.680 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.371 local terms energy: -114.733013 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -35.807 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -345.172790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.580276 (E_RNA) where: Base-Base interactions energy: -261.602 where: short stacking energy: -98.490 Base-Backbone interact. energy: -0.768 local terms energy: -89.210237 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -589.276311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674709 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.002 local terms energy: -168.505658 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -585.233618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530123 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.001 local terms energy: -166.794483 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -49.198 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -562.581633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712563 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.251 local terms energy: -149.285244 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -535.278149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955431 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -146.838 Base-Backbone interact. energy: 0.417 local terms energy: -151.576247 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -42.249 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: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -523.407098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.407098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149583 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.853 local terms energy: -142.272782 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -36.802 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -506.614595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.614595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.211442 (E_RNA) where: Base-Base interactions energy: -373.226 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.761 local terms energy: -133.223844 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -489.332408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.332408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.279369 (E_RNA) where: Base-Base interactions energy: -349.608 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.565 local terms energy: -142.107006 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -490.643491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.643491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.233717 (E_RNA) where: Base-Base interactions energy: -354.758 where: short stacking energy: -124.131 Base-Backbone interact. energy: -0.576 local terms energy: -136.899266 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -455.040588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.040588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.583349 (E_RNA) where: Base-Base interactions energy: -347.756 where: short stacking energy: -124.806 Base-Backbone interact. energy: 0.929 local terms energy: -109.756486 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -32.853 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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -358.528367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.528367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.280467 (E_RNA) where: Base-Base interactions energy: -282.989 where: short stacking energy: -87.496 Base-Backbone interact. energy: 0.891 local terms energy: -83.502279 where: bonds (distance) C4'-P energy: -6.481 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -585.857306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086016 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.001 local terms energy: -160.107987 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -52.529 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -567.887520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447906 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.275 local terms energy: -159.622193 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -581.872914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285504 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.000 local terms energy: -163.342009 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -525.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.789656 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.643 local terms energy: -139.424144 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -527.039224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.039224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.949031 (E_RNA) where: Base-Base interactions energy: -383.084 where: short stacking energy: -140.964 Base-Backbone interact. energy: 0.117 local terms energy: -144.981703 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.393 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -509.934880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.934880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101238 (E_RNA) where: Base-Base interactions energy: -369.196 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.679 local terms energy: -141.225676 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -36.129 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -497.476769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.476769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.123042 (E_RNA) where: Base-Base interactions energy: -358.418 where: short stacking energy: -133.765 Base-Backbone interact. energy: 0.401 local terms energy: -142.105992 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -463.665793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.310709 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.755 local terms energy: -131.437564 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -515.829510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.829510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.725717 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.363 local terms energy: -138.230833 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -42.074 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -362.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.279153 (E_RNA) where: Base-Base interactions energy: -273.608 where: short stacking energy: -98.109 Base-Backbone interact. energy: -1.128 local terms energy: -97.544047 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -592.823903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.823903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.120634 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.574 local terms energy: -165.835497 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -564.809765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219002 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.359 local terms energy: -151.323861 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -581.674175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024071 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.002 local terms energy: -160.560213 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -533.861740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160678 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -141.217 Base-Backbone interact. energy: 0.686 local terms energy: -148.148958 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -38.536 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: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -519.559461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.559461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.209323 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -142.375 Base-Backbone interact. energy: -2.404 local terms energy: -135.243829 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -39.570 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -522.145438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.145438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.144190 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -139.258 Base-Backbone interact. energy: -0.244 local terms energy: -143.975819 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -44.455 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -490.881993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.881993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.713553 (E_RNA) where: Base-Base interactions energy: -358.701 where: short stacking energy: -125.394 Base-Backbone interact. energy: -0.337 local terms energy: -134.676121 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 2.832 (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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -456.426140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.399691 (E_RNA) where: Base-Base interactions energy: -343.427 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.181 local terms energy: -118.279823 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -493.745081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.104528 (E_RNA) where: Base-Base interactions energy: -365.377 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.704 local terms energy: -130.023267 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -363.807348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.807348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.440597 (E_RNA) where: Base-Base interactions energy: -274.505 where: short stacking energy: -106.827 Base-Backbone interact. energy: 0.638 local terms energy: -106.573103 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 16.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -598.012735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188534 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.001 local terms energy: -167.715206 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -584.328722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.328722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536872 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.003 local terms energy: -158.298804 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -564.002878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.002878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157012 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.294 local terms energy: -152.377195 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -539.509574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.509574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.926699 (E_RNA) where: Base-Base interactions energy: -395.708 where: short stacking energy: -139.535 Base-Backbone interact. energy: 0.932 local terms energy: -147.150647 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -38.637 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -522.943631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.943631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.677955 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.427 local terms energy: -145.515845 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -510.206617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.189932 (E_RNA) where: Base-Base interactions energy: -373.144 where: short stacking energy: -137.800 Base-Backbone interact. energy: -0.748 local terms energy: -137.298597 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -39.905 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -491.070494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.070494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.914352 (E_RNA) where: Base-Base interactions energy: -359.449 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.162 local terms energy: -132.304195 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -502.544383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579503 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.156 local terms energy: -132.718895 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -468.698551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.698551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.657301 (E_RNA) where: Base-Base interactions energy: -343.235 where: short stacking energy: -124.840 Base-Backbone interact. energy: 0.609 local terms energy: -128.171188 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -384.370835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.370835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.728075 (E_RNA) where: Base-Base interactions energy: -289.380 where: short stacking energy: -94.888 Base-Backbone interact. energy: 1.337 local terms energy: -102.685072 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -590.662503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988696 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.002 local terms energy: -163.038431 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -51.400 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: 134 Temperature: 0.950000 Total energy: -584.885714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605820 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.078 local terms energy: -169.219317 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -538.336982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.336982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.697300 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -148.742 Base-Backbone interact. energy: 2.973 local terms energy: -136.872295 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -38.509 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -558.648718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.886462 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.360 local terms energy: -151.316391 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -529.705099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.705099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420550 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -139.021 Base-Backbone interact. energy: 1.035 local terms energy: -146.399042 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -41.190 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -522.787021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.277695 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -148.998 Base-Backbone interact. energy: -2.098 local terms energy: -125.370138 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -491.781970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.781970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.800838 (E_RNA) where: Base-Base interactions energy: -360.696 where: short stacking energy: -130.309 Base-Backbone interact. energy: 2.447 local terms energy: -135.551031 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -490.507093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.507093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401650 (E_RNA) where: Base-Base interactions energy: -350.052 where: short stacking energy: -128.227 Base-Backbone interact. energy: -1.101 local terms energy: -140.248535 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -462.998745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.998745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.177653 (E_RNA) where: Base-Base interactions energy: -341.691 where: short stacking energy: -120.116 Base-Backbone interact. energy: 0.219 local terms energy: -124.726561 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -419.891415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.891415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.995903 (E_RNA) where: Base-Base interactions energy: -322.735 where: short stacking energy: -109.277 Base-Backbone interact. energy: -1.032 local terms energy: -98.228977 where: bonds (distance) C4'-P energy: -6.485 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -601.854174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.854174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.884283 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.000 local terms energy: -159.548720 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.596 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: 135 Temperature: 0.950000 Total energy: -585.413255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.413255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656018 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.004 local terms energy: -167.449558 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -547.648423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.648423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023081 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.309 local terms energy: -148.824188 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -552.344982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.608113 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.464 local terms energy: -151.170781 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -44.841 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: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -526.622445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.622445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.081394 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.006 local terms energy: -139.359856 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -43.187 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -508.865866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.865866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.680330 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -143.504 Base-Backbone interact. energy: -1.088 local terms energy: -132.025091 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -511.791872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.791872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.233733 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.829 local terms energy: -134.312480 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -40.120 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -479.901646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.901646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.636844 (E_RNA) where: Base-Base interactions energy: -356.228 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.532 local terms energy: -126.877248 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -460.621130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.621130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.293087 (E_RNA) where: Base-Base interactions energy: -331.697 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.280 local terms energy: -136.061486 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -441.256242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.256242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.679452 (E_RNA) where: Base-Base interactions energy: -340.419 where: short stacking energy: -120.209 Base-Backbone interact. energy: 6.484 local terms energy: -108.743959 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -590.312045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700457 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.001 local terms energy: -163.367404 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.337 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -587.020625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.356991 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.000 local terms energy: -163.847075 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.342 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -557.357040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596357 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.719 local terms energy: -147.312986 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -537.049938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241737 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.990 local terms energy: -143.097815 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -525.444938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.064292 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -143.984 Base-Backbone interact. energy: -1.100 local terms energy: -134.697285 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -553.299508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.299508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772129 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.018 local terms energy: -141.692218 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -497.883654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.883654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407075 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.573 local terms energy: -136.236864 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -491.700811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.700811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.728986 (E_RNA) where: Base-Base interactions energy: -359.142 where: short stacking energy: -129.980 Base-Backbone interact. energy: 0.298 local terms energy: -137.667559 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -467.201212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.201212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.892651 (E_RNA) where: Base-Base interactions energy: -346.455 where: short stacking energy: -122.170 Base-Backbone interact. energy: 3.789 local terms energy: -125.226898 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -439.707787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.707787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.576066 (E_RNA) where: Base-Base interactions energy: -321.613 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.170 local terms energy: -122.793657 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -594.458678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861938 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.005 local terms energy: -168.293915 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.970 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -570.952200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.952200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109670 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.194 local terms energy: -156.644083 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.230 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -574.584505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.584505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982833 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.000 local terms energy: -163.220994 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.769 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -545.443694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.443694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856205 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -145.357 Base-Backbone interact. energy: 1.561 local terms energy: -152.896089 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -526.049748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.049748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957944 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -138.565 Base-Backbone interact. energy: 1.345 local terms energy: -142.081426 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -560.621482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238367 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.044 local terms energy: -164.898650 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -502.363199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.350815 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -134.824 Base-Backbone interact. energy: 2.138 local terms energy: -132.881877 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -486.654909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.654909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545539 (E_RNA) where: Base-Base interactions energy: -362.484 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.708 local terms energy: -127.353467 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -469.205789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.205789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.168118 (E_RNA) where: Base-Base interactions energy: -342.782 where: short stacking energy: -123.470 Base-Backbone interact. energy: 1.288 local terms energy: -129.674248 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -38.302 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -431.588721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.588721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.688409 (E_RNA) where: Base-Base interactions energy: -305.283 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.552 local terms energy: -129.852964 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -36.335 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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -586.634338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655839 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.302 local terms energy: -167.062696 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -587.017377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229465 (E_RNA) where: Base-Base interactions energy: -425.435 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.003 local terms energy: -161.791165 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -582.604192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843896 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.001 local terms energy: -157.386869 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -525.201280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.201280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.189841 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -143.126 Base-Backbone interact. energy: 0.356 local terms energy: -139.496462 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -554.504890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.646808 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.001 local terms energy: -140.274105 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -511.058011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.058011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769640 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.621 local terms energy: -136.853401 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -37.501 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: 138 Temperature: 1.200000 Total energy: -520.574911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.567099 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.320 local terms energy: -138.941767 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -37.209 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -490.265848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.265848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.906755 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -135.180 Base-Backbone interact. energy: -0.197 local terms energy: -134.899696 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 2.641 (S_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: 138 Temperature: 1.300000 Total energy: -483.267073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.028639 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -137.334 Base-Backbone interact. energy: 2.129 local terms energy: -118.935309 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -426.362712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.362712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.449441 (E_RNA) where: Base-Base interactions energy: -314.182 where: short stacking energy: -111.052 Base-Backbone interact. energy: 1.812 local terms energy: -120.079667 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -574.270140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473567 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.635 local terms energy: -161.568555 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -586.644668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926590 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.216 local terms energy: -170.127087 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -578.434283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.802170 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.006 local terms energy: -162.983541 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -569.615463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770751 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.010 local terms energy: -153.486611 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -518.875404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.875404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.449611 (E_RNA) where: Base-Base interactions energy: -381.371 where: short stacking energy: -137.282 Base-Backbone interact. energy: 0.998 local terms energy: -140.877392 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -515.281586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.281586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.587942 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -142.105 Base-Backbone interact. energy: 1.118 local terms energy: -133.815214 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -37.234 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: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -508.193401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.251537 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.613 local terms energy: -127.623825 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -35.154 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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -453.714922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.714922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.747182 (E_RNA) where: Base-Base interactions energy: -344.798 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.060 local terms energy: -111.889680 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -482.757087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.757087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.454659 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -130.440 Base-Backbone interact. energy: -1.227 local terms energy: -130.303530 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -414.101103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.101103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.461413 (E_RNA) where: Base-Base interactions energy: -300.057 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.755 local terms energy: -120.649953 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -594.901749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340108 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.001 local terms energy: -163.476600 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.582 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -565.398383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334744 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.241 local terms energy: -149.238436 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.284 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -575.086687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381118 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -149.802622 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -563.538132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901844 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.001 local terms energy: -155.093769 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -527.046329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.046329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469426 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -147.163 Base-Backbone interact. energy: 0.246 local terms energy: -139.872597 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -501.079197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.079197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.685517 (E_RNA) where: Base-Base interactions energy: -374.520 where: short stacking energy: -135.113 Base-Backbone interact. energy: 1.251 local terms energy: -130.724120 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -511.065041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.065041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.066753 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -132.590 Base-Backbone interact. energy: 0.856 local terms energy: -140.271543 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -473.773068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.534457 (E_RNA) where: Base-Base interactions energy: -351.953 where: short stacking energy: -130.201 Base-Backbone interact. energy: -1.487 local terms energy: -122.094604 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -480.562207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.566510 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -133.128 Base-Backbone interact. energy: 0.610 local terms energy: -119.336326 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 3.004 (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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -395.047768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.047768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.894164 (E_RNA) where: Base-Base interactions energy: -295.740 where: short stacking energy: -103.331 Base-Backbone interact. energy: 0.653 local terms energy: -105.807562 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -590.993406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210238 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.001 local terms energy: -163.849453 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -53.111 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: 141 Temperature: 0.950000 Total energy: -576.755780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.000913 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.001 local terms energy: -153.888721 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.245 (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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -564.388496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732015 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.128 local terms energy: -146.910779 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -536.560751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.560751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.869303 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -150.113 Base-Backbone interact. energy: 1.055 local terms energy: -138.846461 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -570.854532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332657 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.001 local terms energy: -159.837087 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -519.883130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.883130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.140692 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -142.479 Base-Backbone interact. energy: 5.536 local terms energy: -136.567057 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.955 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -505.554134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.554134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.305788 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.600 local terms energy: -124.593300 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -486.160472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.160472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.645704 (E_RNA) where: Base-Base interactions energy: -351.395 where: short stacking energy: -128.987 Base-Backbone interact. energy: -0.015 local terms energy: -139.235065 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -468.122783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.122783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.383969 (E_RNA) where: Base-Base interactions energy: -338.977 where: short stacking energy: -124.664 Base-Backbone interact. energy: 1.323 local terms energy: -132.730162 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -383.527918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.527918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.265274 (E_RNA) where: Base-Base interactions energy: -285.055 where: short stacking energy: -94.840 Base-Backbone interact. energy: 0.981 local terms energy: -104.190778 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -27.033 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -593.620849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733456 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.001 local terms energy: -172.877128 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -51.444 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -583.078498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.078498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185053 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.693 local terms energy: -155.794826 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -562.790906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930882 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.043 local terms energy: -157.018554 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -532.182197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.958987 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -141.028 Base-Backbone interact. energy: 1.024 local terms energy: -143.863728 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -567.048129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357984 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.001 local terms energy: -156.886813 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -520.656981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.656981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094339 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.800 local terms energy: -144.149615 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -489.776049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.776049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.754713 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -132.989 Base-Backbone interact. energy: 0.909 local terms energy: -132.312399 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -484.062384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.062384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346727 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -132.247 Base-Backbone interact. energy: 1.004 local terms energy: -133.344880 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -395.344415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.344415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.294708 (E_RNA) where: Base-Base interactions energy: -294.242 where: short stacking energy: -101.637 Base-Backbone interact. energy: 0.404 local terms energy: -107.456790 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 5.950 (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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -454.504823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.504823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891761 (E_RNA) where: Base-Base interactions energy: -330.958 where: short stacking energy: -120.687 Base-Backbone interact. energy: -1.011 local terms energy: -125.922611 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -595.306885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458780 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.001 local terms energy: -169.358915 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -566.269209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.269209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905970 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.159 local terms energy: -163.749922 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.248 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -564.173296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451204 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.002 local terms energy: -155.327058 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -569.930815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517407 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.133 local terms energy: -154.238603 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -528.809277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417036 (E_RNA) where: Base-Base interactions energy: -387.734 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.160 local terms energy: -141.522719 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -38.400 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -520.981118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.462637 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -148.349 Base-Backbone interact. energy: 1.087 local terms energy: -122.998181 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -496.377823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.609323 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -137.333 Base-Backbone interact. energy: 0.127 local terms energy: -133.927087 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -489.182481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.182481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910803 (E_RNA) where: Base-Base interactions energy: -364.727 where: short stacking energy: -130.858 Base-Backbone interact. energy: 1.973 local terms energy: -128.156503 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -35.425 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -400.499851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.499851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.082006 (E_RNA) where: Base-Base interactions energy: -291.910 where: short stacking energy: -113.507 Base-Backbone interact. energy: 1.959 local terms energy: -114.130243 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -447.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.665841 (E_RNA) where: Base-Base interactions energy: -341.774 where: short stacking energy: -130.542 Base-Backbone interact. energy: -0.122 local terms energy: -114.770559 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -598.979782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.979782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.272491 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.122 local terms energy: -163.060882 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -51.019 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -568.708715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936372 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.115 local terms energy: -158.355181 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -578.114384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.349993 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.002 local terms energy: -157.246295 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -559.380098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.380098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514792 (E_RNA) where: Base-Base interactions energy: -403.077 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.001 local terms energy: -156.821320 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -526.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429113 (E_RNA) where: Base-Base interactions energy: -387.763 where: short stacking energy: -140.467 Base-Backbone interact. energy: 0.769 local terms energy: -140.434904 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -35.851 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -510.963989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.218932 (E_RNA) where: Base-Base interactions energy: -370.641 where: short stacking energy: -134.536 Base-Backbone interact. energy: 1.430 local terms energy: -145.008063 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 3.255 (S_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: 144 Temperature: 1.200000 Total energy: -502.233083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.444960 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.022 local terms energy: -140.249218 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -40.501 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -504.263620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.263620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575382 (E_RNA) where: Base-Base interactions energy: -365.217 where: short stacking energy: -131.783 Base-Backbone interact. energy: -1.142 local terms energy: -139.506214 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -471.977088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.676460 (E_RNA) where: Base-Base interactions energy: -351.195 where: short stacking energy: -129.574 Base-Backbone interact. energy: -0.603 local terms energy: -121.879017 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -367.694967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.694967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.768200 (E_RNA) where: Base-Base interactions energy: -262.957 where: short stacking energy: -99.826 Base-Backbone interact. energy: 1.404 local terms energy: -117.955921 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -594.619297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.619297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117790 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.157 local terms energy: -168.468463 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -52.500 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -587.373362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682879 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.013 local terms energy: -164.876286 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -559.444114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142814 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.007 local terms energy: -151.329120 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -573.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312978 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.122 local terms energy: -151.659038 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -515.908816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.908816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.898732 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.189 local terms energy: -128.334742 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -10.370 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -40.000 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -517.940241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.940241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.868016 (E_RNA) where: Base-Base interactions energy: -374.537 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.630 local terms energy: -143.700834 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -41.245 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -511.268711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.268711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.550196 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.599 local terms energy: -139.913263 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -502.393682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.046693 (E_RNA) where: Base-Base interactions energy: -376.270 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.168 local terms energy: -126.608894 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -37.411 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -481.505545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.505545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.288627 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.582 local terms energy: -122.592192 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -379.523207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.523207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.080443 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -101.801 Base-Backbone interact. energy: 1.438 local terms energy: -128.651189 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 13.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -587.420978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828011 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.002 local terms energy: -169.293680 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -584.279967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.402673 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.002 local terms energy: -160.975508 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.200 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -569.044904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.683423 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.671 local terms energy: -160.407912 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -557.649747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847417 (E_RNA) where: Base-Base interactions energy: -408.247 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.238 local terms energy: -149.361845 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -521.866115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.866115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.288478 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.126 local terms energy: -137.477964 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -44.435 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -513.615521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.615521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.740649 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -142.363 Base-Backbone interact. energy: 2.376 local terms energy: -137.129407 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -40.456 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -515.893094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.893094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286153 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.112 local terms energy: -141.184811 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -40.213 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -511.482238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.482238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877962 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.856 local terms energy: -117.427458 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -471.349024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.349024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.474573 (E_RNA) where: Base-Base interactions energy: -346.183 where: short stacking energy: -131.299 Base-Backbone interact. energy: -0.449 local terms energy: -129.381891 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -373.136373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.136373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.530891 (E_RNA) where: Base-Base interactions energy: -277.265 where: short stacking energy: -103.573 Base-Backbone interact. energy: 0.440 local terms energy: -106.718052 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163400 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.730758 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.852 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -585.540158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696814 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.003 local terms energy: -162.318319 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.243 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -575.240933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562662 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.009 local terms energy: -154.545391 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.455 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -553.254416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410302 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.002 local terms energy: -131.931401 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -47.075 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -525.114528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.114528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585924 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.110 local terms energy: -152.556032 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -517.064638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.064638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.946993 (E_RNA) where: Base-Base interactions energy: -379.745 where: short stacking energy: -134.720 Base-Backbone interact. energy: 1.940 local terms energy: -140.141410 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -504.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.304154 (E_RNA) where: Base-Base interactions energy: -387.585 where: short stacking energy: -140.155 Base-Backbone interact. energy: 1.271 local terms energy: -118.990407 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -9.776 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -483.782858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.782858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.448170 (E_RNA) where: Base-Base interactions energy: -358.529 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.078 local terms energy: -125.841473 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -461.980883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.980883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.171626 (E_RNA) where: Base-Base interactions energy: -338.446 where: short stacking energy: -121.000 Base-Backbone interact. energy: 1.562 local terms energy: -130.287005 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -363.266399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.266399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.422135 (E_RNA) where: Base-Base interactions energy: -265.729 where: short stacking energy: -101.981 Base-Backbone interact. energy: 3.228 local terms energy: -111.023702 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -591.838543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.838543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147956 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.004 local terms energy: -168.503064 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -581.065298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.065298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196442 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.017 local terms energy: -160.636399 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -52.028 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -565.467495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961715 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.186 local terms energy: -147.602960 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -578.484913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683089 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.005 local terms energy: -156.549000 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -518.474559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.211957 (E_RNA) where: Base-Base interactions energy: -386.132 where: short stacking energy: -142.696 Base-Backbone interact. energy: 3.045 local terms energy: -136.124645 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.603 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: 148 Temperature: 1.150000 Total energy: -522.195828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.195828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.134927 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.303 local terms energy: -134.544865 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.405 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -513.330460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.962870 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -139.378 Base-Backbone interact. energy: -1.991 local terms energy: -130.120695 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -36.187 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -500.781667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.781667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461143 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -136.972 Base-Backbone interact. energy: 0.427 local terms energy: -136.397827 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -481.562580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.562580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202512 (E_RNA) where: Base-Base interactions energy: -352.272 where: short stacking energy: -128.506 Base-Backbone interact. energy: 1.546 local terms energy: -133.221101 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -398.713215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.713215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392463 (E_RNA) where: Base-Base interactions energy: -287.392 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.628 local terms energy: -114.764329 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -594.174721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.174721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535394 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.001 local terms energy: -164.074986 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.740 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -586.184944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306342 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.013 local terms energy: -166.130867 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.763 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -576.628710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.038828 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.002 local terms energy: -162.245233 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -577.193435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476768 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.003 local terms energy: -151.454801 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.721 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -517.180166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.180166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.616477 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -147.382 Base-Backbone interact. energy: 0.683 local terms energy: -133.319165 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -515.969636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.969636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.522427 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.765 local terms energy: -137.852074 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -514.480381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.480381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.223348 (E_RNA) where: Base-Base interactions energy: -377.913 where: short stacking energy: -132.909 Base-Backbone interact. energy: 2.391 local terms energy: -139.700987 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -488.274710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.274710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121154 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -133.069 Base-Backbone interact. energy: 3.960 local terms energy: -121.142270 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -35.595 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -494.256555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.256555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.025572 (E_RNA) where: Base-Base interactions energy: -370.688 where: short stacking energy: -141.825 Base-Backbone interact. energy: 1.312 local terms energy: -126.649012 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -38.082 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -392.950348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.950348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.664706 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.656 local terms energy: -124.781927 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -595.355472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.559230 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.000 local terms energy: -166.825773 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -52.161 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -592.316013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574805 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.003 local terms energy: -165.594974 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -585.774060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377956 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.003 local terms energy: -162.062880 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -566.767476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339230 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.002 local terms energy: -155.194917 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.894 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -510.543535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.543535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.876717 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -136.287 Base-Backbone interact. energy: 1.429 local terms energy: -131.596839 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -507.470932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.470932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868624 (E_RNA) where: Base-Base interactions energy: -367.189 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.075 local terms energy: -142.604218 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -504.021700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.021700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.798393 (E_RNA) where: Base-Base interactions energy: -371.908 where: short stacking energy: -138.319 Base-Backbone interact. energy: 0.120 local terms energy: -133.009759 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -486.737840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.576948 (E_RNA) where: Base-Base interactions energy: -363.855 where: short stacking energy: -129.630 Base-Backbone interact. energy: 1.069 local terms energy: -125.194754 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -466.618877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.652129 (E_RNA) where: Base-Base interactions energy: -342.830 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.354 local terms energy: -126.176228 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 2.033 (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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -388.448968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.448968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.356316 (E_RNA) where: Base-Base interactions energy: -294.207 where: short stacking energy: -106.531 Base-Backbone interact. energy: -0.275 local terms energy: -99.569210 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -595.390544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618661 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.074 local terms energy: -169.573756 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.624 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: 151 Temperature: 0.950000 Total energy: -590.320102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702286 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.579 local terms energy: -156.410697 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -587.254187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.641221 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.002 local terms energy: -162.079090 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.860 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -576.520944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816027 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.156 local terms energy: -153.922239 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -512.243386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.243386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.827907 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -140.333 Base-Backbone interact. energy: -1.051 local terms energy: -146.810324 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -515.142782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.039602 (E_RNA) where: Base-Base interactions energy: -386.192 where: short stacking energy: -146.055 Base-Backbone interact. energy: 1.105 local terms energy: -130.953242 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -38.580 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: 151 Temperature: 1.200000 Total energy: -503.604026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.604026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.024065 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -142.223 Base-Backbone interact. energy: 1.101 local terms energy: -130.836715 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -38.799 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -480.226082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.226082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.274380 (E_RNA) where: Base-Base interactions energy: -354.949 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.193 local terms energy: -127.132420 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -36.511 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: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -461.875378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.875378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.882209 (E_RNA) where: Base-Base interactions energy: -343.681 where: short stacking energy: -127.957 Base-Backbone interact. energy: 1.019 local terms energy: -125.072708 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -364.537629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.537629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.602713 (E_RNA) where: Base-Base interactions energy: -262.933 where: short stacking energy: -90.885 Base-Backbone interact. energy: 2.646 local terms energy: -110.315422 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 6.065 (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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -591.556782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129191 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.002 local terms energy: -165.996428 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.854 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -587.083500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239639 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.001 local terms energy: -158.961039 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -581.685132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.941677 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.009 local terms energy: -163.500074 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -572.297041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.297041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639294 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.386 local terms energy: -159.105487 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -528.133150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492330 (E_RNA) where: Base-Base interactions energy: -381.927 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.246 local terms energy: -147.319050 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -522.230056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.230056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240131 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.516 local terms energy: -140.431938 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -508.678779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.678779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.611625 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -140.896 Base-Backbone interact. energy: 2.654 local terms energy: -131.426388 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -43.304 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -502.476141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.476141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.522334 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -138.341 Base-Backbone interact. energy: 2.083 local terms energy: -138.678600 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -480.055203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006755 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -129.937 Base-Backbone interact. energy: -0.536 local terms energy: -119.698858 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -375.202735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.202735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.139170 (E_RNA) where: Base-Base interactions energy: -283.185 where: short stacking energy: -94.730 Base-Backbone interact. energy: 0.080 local terms energy: -98.200944 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -598.772223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849328 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.000 local terms energy: -167.925294 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -581.119814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.119814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633045 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.002 local terms energy: -163.834129 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -581.149105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506407 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.218 local terms energy: -160.405987 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -561.380173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.380173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074398 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.298 local terms energy: -143.995351 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -519.468982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.468982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.291808 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -134.006 Base-Backbone interact. energy: -1.153 local terms energy: -135.885691 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -39.396 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -517.451918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.451918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.630259 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -145.223 Base-Backbone interact. energy: 0.244 local terms energy: -127.650027 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -38.686 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -506.213027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.213027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900700 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -139.504 Base-Backbone interact. energy: 5.376 local terms energy: -125.657079 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -479.008067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.008067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.508605 (E_RNA) where: Base-Base interactions energy: -353.479 where: short stacking energy: -130.347 Base-Backbone interact. energy: 3.969 local terms energy: -131.998430 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -479.309434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.309434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.499398 (E_RNA) where: Base-Base interactions energy: -351.382 where: short stacking energy: -131.609 Base-Backbone interact. energy: -1.304 local terms energy: -127.813875 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -344.851156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.851156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.315269 (E_RNA) where: Base-Base interactions energy: -255.781 where: short stacking energy: -95.010 Base-Backbone interact. energy: 1.116 local terms energy: -100.650591 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -593.738333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296085 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.003 local terms energy: -167.690911 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.781 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -589.728072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.728072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.844707 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.156 local terms energy: -162.370267 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -578.110673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332159 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.576 local terms energy: -158.243953 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -568.319729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425782 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -155.412 Base-Backbone interact. energy: 1.980 local terms energy: -159.578064 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -537.769356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397392 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.044 local terms energy: -135.480524 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -41.976 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -526.199710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.199710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.758580 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -146.465 Base-Backbone interact. energy: 0.246 local terms energy: -134.484139 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -495.570778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.570778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.404794 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.216 local terms energy: -123.148386 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -38.222 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: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -483.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.705434 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -123.610 Base-Backbone interact. energy: 5.195 local terms energy: -137.129990 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.036 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -489.259195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.384461 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.925 local terms energy: -114.763774 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -368.014206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.014206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.164236 (E_RNA) where: Base-Base interactions energy: -251.916 where: short stacking energy: -75.482 Base-Backbone interact. energy: 3.903 local terms energy: -124.150774 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -593.920862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531764 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.005 local terms energy: -165.853920 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.234 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -586.490289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.490289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620956 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.041 local terms energy: -171.396060 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.413 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: 155 Temperature: 1.000000 Total energy: -584.663623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.848916 (E_RNA) where: Base-Base interactions energy: -422.711 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.000 local terms energy: -164.602420 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -541.499933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.499933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018233 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.138 local terms energy: -140.842287 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -560.679380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105359 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -151.129 Base-Backbone interact. energy: 0.674 local terms energy: -160.721311 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -522.221324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.221324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.477805 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -138.845 Base-Backbone interact. energy: -1.382 local terms energy: -136.049754 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -513.561427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.561427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.956852 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.123 local terms energy: -128.529501 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -499.812276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.812276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.066922 (E_RNA) where: Base-Base interactions energy: -362.406 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.279 local terms energy: -139.381925 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -39.771 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -486.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432901 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.927 local terms energy: -129.927663 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -349.525607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.525607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.725130 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -85.170 Base-Backbone interact. energy: -1.263 local terms energy: -97.036486 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -587.057766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266255 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.003 local terms energy: -165.334908 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -590.871334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.871334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041321 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.004 local terms energy: -166.141219 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.764 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -579.400576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602612 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.017 local terms energy: -165.619004 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -546.068510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.068510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921327 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.358 local terms energy: -144.340318 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -536.186901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519158 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -146.204 Base-Backbone interact. energy: -1.128 local terms energy: -142.558514 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -39.876 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -559.103506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475899 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.011 local terms energy: -148.916472 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -49.028 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -526.465971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.465971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.766131 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -148.530 Base-Backbone interact. energy: 0.500 local terms energy: -129.281713 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -38.894 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -505.745404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.745404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.559437 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -138.608 Base-Backbone interact. energy: 0.399 local terms energy: -125.448100 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -472.292235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.292235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.838036 (E_RNA) where: Base-Base interactions energy: -359.541 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.489 local terms energy: -113.808065 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -34.825 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: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -384.324470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.324470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.696028 (E_RNA) where: Base-Base interactions energy: -278.067 where: short stacking energy: -96.180 Base-Backbone interact. energy: 4.081 local terms energy: -116.710126 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 6.372 (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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -595.073008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.073008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141434 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -165.821212 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.534 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: 157 Temperature: 0.950000 Total energy: -584.082325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235211 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.157 local terms energy: -161.585777 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -572.126414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.126414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472402 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.002 local terms energy: -153.550225 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -533.797741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.041061 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -145.686 Base-Backbone interact. energy: 1.000 local terms energy: -143.677220 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -43.324 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: 157 Temperature: 1.100000 Total energy: -529.090298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.090298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482404 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -140.499 Base-Backbone interact. energy: 0.403 local terms energy: -149.543795 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -516.629533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.629533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.401223 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.525 local terms energy: -135.616573 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -38.033 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -555.946157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571943 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.016 local terms energy: -156.073151 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -499.996679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.996679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.331727 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -133.698 Base-Backbone interact. energy: 1.506 local terms energy: -124.945165 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -474.057204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.822948 (E_RNA) where: Base-Base interactions energy: -341.617 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.036 local terms energy: -135.213273 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -393.214238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.214238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.558656 (E_RNA) where: Base-Base interactions energy: -302.423 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.680 local terms energy: -93.455624 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -593.010179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153313 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.001 local terms energy: -166.510882 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.027 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -588.401630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.651267 (E_RNA) where: Base-Base interactions energy: -423.740 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.009 local terms energy: -164.902125 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -53.452 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -591.564673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690721 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.003 local terms energy: -167.166596 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -539.825024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.825024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.343453 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -149.413 Base-Backbone interact. energy: 3.241 local terms energy: -138.182571 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -510.663735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.663735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.515973 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -139.595 Base-Backbone interact. energy: -1.479 local terms energy: -139.504505 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -527.228808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.560512 (E_RNA) where: Base-Base interactions energy: -387.074 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.116 local terms energy: -140.370453 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -540.066799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.066799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787595 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -150.272 Base-Backbone interact. energy: 4.746 local terms energy: -154.354269 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -483.542767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.542767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.644385 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -128.095 Base-Backbone interact. energy: -0.284 local terms energy: -114.526012 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -35.342 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: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -467.762783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.762783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.441444 (E_RNA) where: Base-Base interactions energy: -349.268 where: short stacking energy: -133.662 Base-Backbone interact. energy: 6.698 local terms energy: -127.871381 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -392.525171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.525171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.381511 (E_RNA) where: Base-Base interactions energy: -298.247 where: short stacking energy: -103.454 Base-Backbone interact. energy: 4.798 local terms energy: -106.448324 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -596.908140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241823 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.575226 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -585.642634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.400612 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.000 local terms energy: -169.675205 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -569.575880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848130 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.215 local terms energy: -156.641897 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -543.339784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.339784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487838 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -145.447 Base-Backbone interact. energy: -1.167 local terms energy: -150.030242 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -519.310867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.310867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.237890 (E_RNA) where: Base-Base interactions energy: -376.363 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.874 local terms energy: -144.001392 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -561.570240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.570240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.037406 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.003 local terms energy: -155.109985 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.566 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -512.950689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.950689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.201292 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -146.689 Base-Backbone interact. energy: 5.080 local terms energy: -131.398525 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.344 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: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -473.839227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.839227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.901983 (E_RNA) where: Base-Base interactions energy: -336.393 where: short stacking energy: -122.481 Base-Backbone interact. energy: -0.031 local terms energy: -140.478781 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -480.900078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.900078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.594654 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -123.620 Base-Backbone interact. energy: 0.514 local terms energy: -138.969599 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -387.627850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.627850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.143449 (E_RNA) where: Base-Base interactions energy: -277.613 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.298 local terms energy: -113.610017 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -591.183674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.183674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379764 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -167.616101 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -585.316854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244834 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.603 local terms energy: -157.941146 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -580.349503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674801 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.006 local terms energy: -162.652177 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.100 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -541.350327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578200 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -152.208 Base-Backbone interact. energy: -1.727 local terms energy: -145.225059 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 2.228 (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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -562.619005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.147923 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.023 local terms energy: -157.485556 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -514.553594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.553594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.719840 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -134.746 Base-Backbone interact. energy: -0.155 local terms energy: -128.150749 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -502.994265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.994265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.048626 (E_RNA) where: Base-Base interactions energy: -364.612 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.395 local terms energy: -139.041500 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -41.672 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: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -481.816338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.816338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.423377 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -129.085 Base-Backbone interact. energy: 0.551 local terms energy: -125.766047 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -491.898828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.898828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296511 (E_RNA) where: Base-Base interactions energy: -358.883 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.615 local terms energy: -134.799247 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -408.609340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.609340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.751606 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.918 local terms energy: -104.285553 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -589.277312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.277312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816651 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.001 local terms energy: -168.074838 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -581.661630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374779 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.008 local terms energy: -165.480632 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -51.674 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -579.699280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928617 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.045 local terms energy: -148.865012 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.265160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495631 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.001 local terms energy: -155.737226 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -525.623670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.220280 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -147.978 Base-Backbone interact. energy: 3.652 local terms energy: -139.099744 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -520.342196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.145711 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.124 local terms energy: -128.901181 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -42.674 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -505.911687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.662934 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -141.493 Base-Backbone interact. energy: 5.450 local terms energy: -135.856413 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.715 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -493.762498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.762498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.768581 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.903 local terms energy: -136.396256 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -475.269393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.269393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.922738 (E_RNA) where: Base-Base interactions energy: -335.870 where: short stacking energy: -124.572 Base-Backbone interact. energy: 3.136 local terms energy: -144.188109 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -39.186 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -404.321973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.321973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.035666 (E_RNA) where: Base-Base interactions energy: -303.454 where: short stacking energy: -110.069 Base-Backbone interact. energy: -1.712 local terms energy: -105.870513 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 6.714 (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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -591.155648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443464 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.123 local terms energy: -164.779108 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -583.299876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.299876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558790 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.001 local terms energy: -157.906584 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -576.571388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762759 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.017 local terms energy: -165.933142 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -571.553659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734084 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.079 local terms energy: -152.696555 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -526.800321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285229 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -142.659 Base-Backbone interact. energy: 0.597 local terms energy: -135.961987 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -524.139851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.139851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.118224 (E_RNA) where: Base-Base interactions energy: -387.444 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.134 local terms energy: -138.539549 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -42.678 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -501.633921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828395 (E_RNA) where: Base-Base interactions energy: -363.749 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.608 local terms energy: -140.471468 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -37.708 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -469.714742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.714742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.540897 (E_RNA) where: Base-Base interactions energy: -348.801 where: short stacking energy: -125.755 Base-Backbone interact. energy: 2.567 local terms energy: -124.306816 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -34.721 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -379.537011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.537011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.142103 (E_RNA) where: Base-Base interactions energy: -265.822 where: short stacking energy: -88.413 Base-Backbone interact. energy: 1.759 local terms energy: -119.078803 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -468.353374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.353374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.798728 (E_RNA) where: Base-Base interactions energy: -351.957 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.231 local terms energy: -119.610365 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -592.726683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.726683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920908 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.005 local terms energy: -172.045187 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -583.303958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706487 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.002 local terms energy: -153.965600 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -47.961 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: 163 Temperature: 1.000000 Total energy: -578.098831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214763 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.007 local terms energy: -160.829276 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -566.027951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.027951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557686 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.005 local terms energy: -150.307719 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -541.467305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.467305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643628 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -149.375 Base-Backbone interact. energy: 0.353 local terms energy: -145.941331 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -524.115079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.115079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880048 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -144.480 Base-Backbone interact. energy: 0.430 local terms energy: -142.376524 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -494.466248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.466248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.047548 (E_RNA) where: Base-Base interactions energy: -366.149 where: short stacking energy: -134.601 Base-Backbone interact. energy: -1.171 local terms energy: -129.728005 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -479.797654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.797654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.972769 (E_RNA) where: Base-Base interactions energy: -351.430 where: short stacking energy: -129.144 Base-Backbone interact. energy: 1.896 local terms energy: -135.437928 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -380.812320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.812320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.070803 (E_RNA) where: Base-Base interactions energy: -289.773 where: short stacking energy: -103.928 Base-Backbone interact. energy: 2.319 local terms energy: -97.616959 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -481.773343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.868628 (E_RNA) where: Base-Base interactions energy: -355.108 where: short stacking energy: -132.902 Base-Backbone interact. energy: -1.368 local terms energy: -128.392486 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -593.134887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520863 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.000 local terms energy: -168.380622 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -47.267 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -589.208251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.363468 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.001 local terms energy: -166.623393 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -570.834479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298148 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.075 local terms energy: -152.687648 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.810 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -574.167277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340108 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.651636 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -545.506368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.252201 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.376 local terms energy: -147.135566 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -509.738089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.738089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339591 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.696 local terms energy: -140.034568 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -490.867216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.867216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.382899 (E_RNA) where: Base-Base interactions energy: -366.282 where: short stacking energy: -139.003 Base-Backbone interact. energy: -0.147 local terms energy: -126.954815 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -474.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.944899 (E_RNA) where: Base-Base interactions energy: -347.140 where: short stacking energy: -123.356 Base-Backbone interact. energy: -1.150 local terms energy: -127.654597 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -495.331067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.331067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.558196 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.100 local terms energy: -125.800780 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -376.285345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.285345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.609496 (E_RNA) where: Base-Base interactions energy: -283.318 where: short stacking energy: -93.071 Base-Backbone interact. energy: -0.593 local terms energy: -97.698679 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 5.324 (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: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -580.384881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981794 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.001 local terms energy: -157.877489 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -572.470769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059209 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.042 local terms energy: -158.951878 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -574.826530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.947163 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -159.288839 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.304 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -553.256245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.256245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373524 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.136 local terms energy: -149.428946 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -566.942429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247472 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.211 local terms energy: -154.026443 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -521.423371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.037364 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.305 local terms energy: -134.243762 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.877 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -500.146243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.146243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.166843 (E_RNA) where: Base-Base interactions energy: -368.413 where: short stacking energy: -136.864 Base-Backbone interact. energy: -1.420 local terms energy: -133.333752 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -484.107148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.107148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.960119 (E_RNA) where: Base-Base interactions energy: -363.375 where: short stacking energy: -138.906 Base-Backbone interact. energy: 0.304 local terms energy: -123.888622 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -452.448041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.448041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077386 (E_RNA) where: Base-Base interactions energy: -333.449 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.817 local terms energy: -119.811690 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -397.756933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.756933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.788753 (E_RNA) where: Base-Base interactions energy: -286.426 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.623 local terms energy: -115.739974 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -587.158188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218430 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.708927 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -584.176429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602533 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.002 local terms energy: -158.174995 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -561.989284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.207592 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.191 local terms energy: -149.851226 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -569.098548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602889 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.000 local terms energy: -147.183370 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -563.006615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.006615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092949 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.013 local terms energy: -149.616124 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -510.454287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.454287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870060 (E_RNA) where: Base-Base interactions energy: -372.539 where: short stacking energy: -134.530 Base-Backbone interact. energy: 0.714 local terms energy: -140.045618 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -512.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232165 (E_RNA) where: Base-Base interactions energy: -383.457 where: short stacking energy: -143.969 Base-Backbone interact. energy: 0.219 local terms energy: -129.993763 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -505.805658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.805658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.629493 (E_RNA) where: Base-Base interactions energy: -380.924 where: short stacking energy: -137.875 Base-Backbone interact. energy: 4.153 local terms energy: -129.858955 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -482.803375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.803375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642348 (E_RNA) where: Base-Base interactions energy: -357.378 where: short stacking energy: -130.765 Base-Backbone interact. energy: 2.547 local terms energy: -128.811395 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -39.241 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -362.347071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.347071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.416556 (E_RNA) where: Base-Base interactions energy: -264.786 where: short stacking energy: -91.951 Base-Backbone interact. energy: 1.679 local terms energy: -107.309379 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 8.069 (S_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: 167 Temperature: 0.900000 Total energy: -586.093666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.816367 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.126 local terms energy: -156.613321 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.462 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -573.481388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.481388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609418 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.051 local terms energy: -162.116474 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.643 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: 167 Temperature: 1.000000 Total energy: -576.150756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479273 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.122 local terms energy: -160.457112 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -48.509 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: 167 Temperature: 1.050000 Total energy: -570.612679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.189875 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.014 local terms energy: -156.020801 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -568.669585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100536 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.001 local terms energy: -153.410866 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -517.350431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.350431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217413 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -144.450 Base-Backbone interact. energy: 5.663 local terms energy: -148.498185 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -39.417 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -489.156840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.156840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.133020 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.602 local terms energy: -119.703476 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -489.923446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.923446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789514 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -127.494 Base-Backbone interact. energy: 1.943 local terms energy: -125.341256 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -474.171403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.171403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.853397 (E_RNA) where: Base-Base interactions energy: -360.202 where: short stacking energy: -128.062 Base-Backbone interact. energy: -1.016 local terms energy: -120.665861 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -384.546071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.546071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.005634 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -97.504 Base-Backbone interact. energy: 4.352 local terms energy: -101.590741 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -18.183 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -580.925717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.925717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937175 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.139 local terms energy: -161.867787 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.629 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -585.555963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.850094 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.010 local terms energy: -164.654215 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.953 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -574.630807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111993 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.002 local terms energy: -148.093260 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -566.801668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523812 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.001 local terms energy: -158.740749 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -563.336730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.532034 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.422 local terms energy: -158.112959 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -513.865826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.865826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.742786 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -136.867 Base-Backbone interact. energy: 0.570 local terms energy: -141.003436 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -491.804002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.804002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.585807 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -128.908 Base-Backbone interact. energy: 1.134 local terms energy: -127.821843 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -31.996 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -479.136315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.136315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.058291 (E_RNA) where: Base-Base interactions energy: -348.857 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.296 local terms energy: -132.905000 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -475.697584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.697584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.252779 (E_RNA) where: Base-Base interactions energy: -356.835 where: short stacking energy: -133.444 Base-Backbone interact. energy: -2.367 local terms energy: -125.632503 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -366.055691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.294526 (E_RNA) where: Base-Base interactions energy: -289.235 where: short stacking energy: -98.951 Base-Backbone interact. energy: 0.729 local terms energy: -84.789063 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -573.785918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.941538 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -158.815 Base-Backbone interact. energy: 1.307 local terms energy: -159.400391 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.457 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -583.709368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257922 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -160.190365 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.336 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -581.054006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.054006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.722645 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.001 local terms energy: -161.235802 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.774 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -566.597970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.597970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869366 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.002 local terms energy: -151.701095 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.449 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -562.969301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.341661 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.081 local terms energy: -158.161336 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -522.723591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037638 (E_RNA) where: Base-Base interactions energy: -370.747 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.332 local terms energy: -151.958329 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -508.274728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.274728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.674001 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.464 local terms energy: -128.783321 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -499.123528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.390440 (E_RNA) where: Base-Base interactions energy: -371.137 where: short stacking energy: -126.292 Base-Backbone interact. energy: 0.189 local terms energy: -132.029475 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -486.335063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.335063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.150381 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.251 local terms energy: -126.942535 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -35.870 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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -384.681392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.681392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.833578 (E_RNA) where: Base-Base interactions energy: -278.811 where: short stacking energy: -95.685 Base-Backbone interact. energy: -0.192 local terms energy: -109.830860 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -590.991086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205043 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.003 local terms energy: -165.111835 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -574.695557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.695557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888278 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.041 local terms energy: -159.224480 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -579.329873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525994 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.009 local terms energy: -156.102577 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -52.073 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -574.181135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468943 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.009 local terms energy: -162.606691 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -566.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298286 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.003 local terms energy: -150.787165 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.508 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -515.347878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.347878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468394 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.015 local terms energy: -135.841195 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -493.337922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.370298 (E_RNA) where: Base-Base interactions energy: -368.284 where: short stacking energy: -141.290 Base-Backbone interact. energy: 1.135 local terms energy: -128.265480 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -511.950743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.950743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803326 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -135.621 Base-Backbone interact. energy: 1.710 local terms energy: -137.130158 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -40.644 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: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -473.166511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.166511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.628890 (E_RNA) where: Base-Base interactions energy: -359.083 where: short stacking energy: -126.626 Base-Backbone interact. energy: 1.489 local terms energy: -118.034500 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -379.492638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.492638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.426550 (E_RNA) where: Base-Base interactions energy: -281.957 where: short stacking energy: -97.375 Base-Backbone interact. energy: 0.124 local terms energy: -104.594452 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -595.679123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.125550 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.212 local terms energy: -161.360390 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -578.684392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760408 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.000 local terms energy: -158.795681 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -574.885993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004057 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.004 local terms energy: -156.403110 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.566 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -568.824494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565714 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.010 local terms energy: -156.497472 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -48.323 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -561.262814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426577 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.122 local terms energy: -160.339091 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.674 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -506.626080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.626080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327550 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.257 local terms energy: -141.692734 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -507.302032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.302032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.438181 (E_RNA) where: Base-Base interactions energy: -382.667 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.398 local terms energy: -131.885370 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -517.006267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.006267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.390286 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -133.982 Base-Backbone interact. energy: 0.288 local terms energy: -136.972952 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -475.427561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.427561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.746006 (E_RNA) where: Base-Base interactions energy: -345.178 where: short stacking energy: -130.328 Base-Backbone interact. energy: 0.352 local terms energy: -132.919258 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -408.276369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.276369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.088239 (E_RNA) where: Base-Base interactions energy: -287.589 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.790 local terms energy: -122.708620 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -588.451491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502585 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.003 local terms energy: -160.450649 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -593.314250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017625 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.002 local terms energy: -168.743213 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.418 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -580.174454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.174454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357159 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.005 local terms energy: -164.106271 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.377 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -565.457833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522962 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.001 local terms energy: -148.636083 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -562.298346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589640 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.001 local terms energy: -153.894903 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.214 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -516.713132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.713132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.339662 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -142.285 Base-Backbone interact. energy: 2.834 local terms energy: -139.504990 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -527.213544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.213544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.369497 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.109 local terms energy: -149.765047 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -486.715565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.128070 (E_RNA) where: Base-Base interactions energy: -364.142 where: short stacking energy: -132.915 Base-Backbone interact. energy: -0.103 local terms energy: -122.882986 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -465.528561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.528561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.466514 (E_RNA) where: Base-Base interactions energy: -341.702 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.127 local terms energy: -124.636901 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -428.695642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.695642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.676827 (E_RNA) where: Base-Base interactions energy: -324.561 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.509 local terms energy: -106.607177 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -581.521659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.859192 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.175 local terms energy: -153.013148 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.024 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -580.812293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.812293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202043 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.002 local terms energy: -162.080081 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -586.071692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.071692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628037 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.001 local terms energy: -157.519371 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -568.712911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900736 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.006 local terms energy: -158.356699 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.403 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -555.409217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.409217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768537 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.001 local terms energy: -144.789541 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -522.752335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.501927 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -138.658 Base-Backbone interact. energy: 0.426 local terms energy: -149.668162 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -513.335735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.335735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.909538 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -140.142 Base-Backbone interact. energy: -1.191 local terms energy: -123.374521 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -495.170180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.121717 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -134.461 Base-Backbone interact. energy: 1.306 local terms energy: -132.383786 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.916 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -491.042928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.042928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.504102 (E_RNA) where: Base-Base interactions energy: -365.799 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.566 local terms energy: -128.139347 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -420.190677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.190677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.287423 (E_RNA) where: Base-Base interactions energy: -323.165 where: short stacking energy: -116.469 Base-Backbone interact. energy: 2.204 local terms energy: -104.325867 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -26.567 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -589.270762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.270762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.473010 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.003 local terms energy: -164.536917 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -582.762000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049555 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.084 local terms energy: -162.971059 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -51.876 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: 174 Temperature: 1.000000 Total energy: -574.478156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.478156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.593596 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -163.570 Base-Backbone interact. energy: 0.066 local terms energy: -159.855622 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -565.797087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.797087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932046 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.002 local terms energy: -155.690950 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -526.263287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621586 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.840 local terms energy: -129.751939 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -552.708895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051460 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.001 local terms energy: -144.201511 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -488.896570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145823 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.229 local terms energy: -133.935431 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -527.027134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.027134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970585 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -145.027 Base-Backbone interact. energy: -1.846 local terms energy: -137.614254 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -436.486056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.486056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.495129 (E_RNA) where: Base-Base interactions energy: -330.501 where: short stacking energy: -109.704 Base-Backbone interact. energy: -0.309 local terms energy: -109.685052 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 4.009 (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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -479.075412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.075412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.384494 (E_RNA) where: Base-Base interactions energy: -354.313 where: short stacking energy: -136.610 Base-Backbone interact. energy: 1.607 local terms energy: -127.678697 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -592.143986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.143986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.267226 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.158 local terms energy: -165.267925 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -595.599694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841339 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.006 local terms energy: -166.780007 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.666 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: 175 Temperature: 1.000000 Total energy: -579.127785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.127785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.272579 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.373 local terms energy: -161.100664 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -50.140 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -569.940945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.940945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.349021 (E_RNA) where: Base-Base interactions energy: -425.006 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.005 local terms energy: -145.337877 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -525.527331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.527331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683599 (E_RNA) where: Base-Base interactions energy: -383.775 where: short stacking energy: -141.865 Base-Backbone interact. energy: -1.274 local terms energy: -142.091260 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -558.570927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.570927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.110323 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.282 local terms energy: -146.724409 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -489.213051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.213051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.894032 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.030 local terms energy: -123.462281 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -443.663195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.663195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.203623 (E_RNA) where: Base-Base interactions energy: -338.422 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.997 local terms energy: -105.785311 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -27.483 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: 175 Temperature: 1.300000 Total energy: -509.768052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.768052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.419358 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -144.319 Base-Backbone interact. energy: 4.990 local terms energy: -125.678988 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.651 (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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -478.659281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.659281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913763 (E_RNA) where: Base-Base interactions energy: -355.416 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.579 local terms energy: -128.918681 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -592.018781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285504 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.418 local terms energy: -163.234668 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -589.197170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.484421 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -157.861522 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -577.520912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832845 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.240 local terms energy: -146.582696 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -567.060182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.060182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742433 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.159 local terms energy: -156.435383 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -569.449805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.449805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.079684 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.001 local terms energy: -162.247615 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -511.856798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.856798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.752349 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.449 local terms energy: -130.350321 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -519.191597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.191597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.910272 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -137.463 Base-Backbone interact. energy: 5.457 local terms energy: -134.344747 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.689 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -440.089884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.089884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.420104 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.450 local terms energy: -115.258168 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 2.330 (S_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: 176 Temperature: 1.300000 Total energy: -482.457777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.838153 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.888 local terms energy: -114.164706 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -455.647428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.647428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.457730 (E_RNA) where: Base-Base interactions energy: -336.725 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.902 local terms energy: -121.830908 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -589.649734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.751826 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.044 local terms energy: -172.816902 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -578.026335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.026335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271467 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.001 local terms energy: -157.179386 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -577.650956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.650956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.892254 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.002 local terms energy: -158.272619 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -564.640976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.640976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047406 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.059 local terms energy: -154.481588 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -561.669336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.904276 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.008 local terms energy: -150.360364 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -50.559 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -504.146483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.146483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.653040 (E_RNA) where: Base-Base interactions energy: -367.613 where: short stacking energy: -130.707 Base-Backbone interact. energy: 0.560 local terms energy: -143.599484 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -503.901266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.901266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344968 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -132.503 Base-Backbone interact. energy: 1.687 local terms energy: -130.118781 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -422.174894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.174894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.564127 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -106.344 Base-Backbone interact. energy: 3.404 local terms energy: -111.030054 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -462.154643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.154643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.100966 (E_RNA) where: Base-Base interactions energy: -350.756 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.011 local terms energy: -115.333966 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -479.477818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.477818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.143541 (E_RNA) where: Base-Base interactions energy: -361.909 where: short stacking energy: -138.830 Base-Backbone interact. energy: 2.317 local terms energy: -124.551566 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 4.666 (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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -591.199613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451209 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.044 local terms energy: -162.374450 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -582.543784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071678 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.000 local terms energy: -167.000941 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -568.714701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814705 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.252 local terms energy: -150.572945 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -570.281058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.281058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.455418 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.020 local terms energy: -152.441971 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.934 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -569.141191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216754 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.001 local terms energy: -156.036845 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -47.419 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -520.914368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.914368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.436391 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.836 local terms energy: -130.469696 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -508.531637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.531637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.842022 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -141.000 Base-Backbone interact. energy: 1.464 local terms energy: -130.698739 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -404.761457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.761457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.219581 (E_RNA) where: Base-Base interactions energy: -305.898 where: short stacking energy: -100.943 Base-Backbone interact. energy: 0.009 local terms energy: -102.329707 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -495.434197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.434197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.728760 (E_RNA) where: Base-Base interactions energy: -369.521 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.107 local terms energy: -127.100759 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -439.563714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.563714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.909209 (E_RNA) where: Base-Base interactions energy: -330.387 where: short stacking energy: -123.056 Base-Backbone interact. energy: -1.294 local terms energy: -113.228154 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -594.660295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936479 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.158 local terms energy: -168.653914 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -589.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744800 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.002 local terms energy: -163.695394 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -572.001652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413105 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.042 local terms energy: -157.618933 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -571.150523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.593564 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.220 local terms energy: -161.428623 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -563.153909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437748 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.580 local terms energy: -153.411797 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -527.146463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759113 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -145.770 Base-Backbone interact. energy: 1.535 local terms energy: -131.905819 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -41.495 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -502.188022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.188022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.226636 (E_RNA) where: Base-Base interactions energy: -371.052 where: short stacking energy: -130.289 Base-Backbone interact. energy: 0.343 local terms energy: -133.061979 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -509.188616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.188616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648068 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -138.524 Base-Backbone interact. energy: 2.523 local terms energy: -122.697183 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -418.037978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.037978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.588402 (E_RNA) where: Base-Base interactions energy: -304.718 where: short stacking energy: -104.887 Base-Backbone interact. energy: 0.568 local terms energy: -116.437867 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -27.070 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: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -473.442552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.442552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.298215 (E_RNA) where: Base-Base interactions energy: -338.561 where: short stacking energy: -126.389 Base-Backbone interact. energy: -1.116 local terms energy: -136.620496 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -590.401857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779599 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.330 local terms energy: -163.576643 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -588.550526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.550526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799506 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.002 local terms energy: -162.041030 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -51.481 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -579.753058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927044 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.001 local terms energy: -159.491870 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.571 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -567.114252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311761 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.001 local terms energy: -157.168728 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -566.280063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.280063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795585 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.165 local terms energy: -152.613192 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -48.444 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -524.699093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.876110 (E_RNA) where: Base-Base interactions energy: -385.249 where: short stacking energy: -142.123 Base-Backbone interact. energy: 0.562 local terms energy: -141.189157 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -524.694448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.139430 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.463 local terms energy: -146.501230 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -492.467271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.467271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.412794 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.948 local terms energy: -133.060957 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -494.376820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.376820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.979675 (E_RNA) where: Base-Base interactions energy: -358.768 where: short stacking energy: -131.172 Base-Backbone interact. energy: -0.670 local terms energy: -135.541658 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.971 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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -428.786033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.786033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.998731 (E_RNA) where: Base-Base interactions energy: -324.683 where: short stacking energy: -115.931 Base-Backbone interact. energy: 1.653 local terms energy: -108.968428 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -25.883 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -589.099743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155232 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.003 local terms energy: -158.222757 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -582.067184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941991 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.025 local terms energy: -156.380857 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -52.094 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -569.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816380 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.005 local terms energy: -155.677583 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -47.298 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -568.358354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494182 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.002 local terms energy: -149.813387 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -570.866721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.866721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519935 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.022 local terms energy: -160.347634 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -516.819669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.819669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268047 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -144.633 Base-Backbone interact. energy: 2.360 local terms energy: -130.427560 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -517.980692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.980692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.059407 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.879 local terms energy: -139.443837 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -490.553361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.553361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.197286 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -130.902 Base-Backbone interact. energy: 1.740 local terms energy: -125.091006 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -469.168639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.486469 (E_RNA) where: Base-Base interactions energy: -348.937 where: short stacking energy: -122.562 Base-Backbone interact. energy: -1.153 local terms energy: -123.702595 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -426.050698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.050698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.314159 (E_RNA) where: Base-Base interactions energy: -322.628 where: short stacking energy: -108.750 Base-Backbone interact. energy: 1.105 local terms energy: -106.791110 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -26.524 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -586.185752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498739 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.006 local terms energy: -163.422086 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -585.361390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.361390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141228 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.005 local terms energy: -158.047713 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -575.521281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.521281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071745 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.000 local terms energy: -158.555110 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -562.483118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855938 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.002 local terms energy: -146.867376 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.614 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -524.469736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.469736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.542751 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.663 local terms energy: -137.335092 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -42.478 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -558.212079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206388 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.001 local terms energy: -149.812890 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -513.580459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.580459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.867165 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -132.528 Base-Backbone interact. energy: -1.540 local terms energy: -140.486590 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -509.650675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.650675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521821 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -134.779 Base-Backbone interact. energy: 0.246 local terms energy: -132.720656 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -465.120014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.120014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.825274 (E_RNA) where: Base-Base interactions energy: -350.900 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.446 local terms energy: -117.496384 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -412.450578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.450578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.506893 (E_RNA) where: Base-Base interactions energy: -307.972 where: short stacking energy: -104.985 Base-Backbone interact. energy: 1.261 local terms energy: -107.795949 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -587.844074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.844074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293506 (E_RNA) where: Base-Base interactions energy: -427.108 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.160 local terms energy: -161.024668 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.861 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -572.342013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737032 (E_RNA) where: Base-Base interactions energy: -411.399 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.003 local terms energy: -161.335380 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -575.801246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.801246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852220 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.006 local terms energy: -159.784928 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -567.553391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.553391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.856281 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.009 local terms energy: -150.966401 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -525.462793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.462793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.585232 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.391 local terms energy: -146.705205 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -41.647 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -557.852969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134287 (E_RNA) where: Base-Base interactions energy: -402.885 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.004 local terms energy: -155.245205 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -48.262 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: 183 Temperature: 1.200000 Total energy: -514.652415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.652415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.164105 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -140.600 Base-Backbone interact. energy: 0.814 local terms energy: -132.918974 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -496.281536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.787243 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -140.497 Base-Backbone interact. energy: -1.138 local terms energy: -124.013276 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -498.192676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.192676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.616535 (E_RNA) where: Base-Base interactions energy: -366.091 where: short stacking energy: -131.933 Base-Backbone interact. energy: -1.607 local terms energy: -132.918510 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -38.734 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -426.436255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.436255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.245626 (E_RNA) where: Base-Base interactions energy: -301.508 where: short stacking energy: -105.290 Base-Backbone interact. energy: 3.328 local terms energy: -135.066000 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 6.809 (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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -587.746230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933345 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.051 local terms energy: -163.125701 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.802 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -587.946721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525836 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.001 local terms energy: -161.750731 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -572.098042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385747 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.130 local terms energy: -149.026771 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -567.930275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.296666 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.001 local terms energy: -158.615130 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -559.970269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610457 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.161 local terms energy: -155.256937 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -49.388 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -523.989629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.077521 (E_RNA) where: Base-Base interactions energy: -382.527 where: short stacking energy: -140.945 Base-Backbone interact. energy: 0.884 local terms energy: -145.434705 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -511.618520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.618520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.080623 (E_RNA) where: Base-Base interactions energy: -369.093 where: short stacking energy: -138.774 Base-Backbone interact. energy: 0.383 local terms energy: -144.638588 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -495.355018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905675 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.490 local terms energy: -134.293436 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -484.050893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.050893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475728 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -131.046 Base-Backbone interact. energy: 1.350 local terms energy: -105.250650 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -435.601428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.601428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.313850 (E_RNA) where: Base-Base interactions energy: -337.227 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.734 local terms energy: -101.352978 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -593.918123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101804 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -164.461028 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -48.946 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -589.419757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830357 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.002 local terms energy: -162.207358 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -572.020637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235338 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.296 local terms energy: -150.450395 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.691 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -566.914577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408674 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.575 local terms energy: -156.456052 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -47.654 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -573.934952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157548 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.852931 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.649 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -520.664490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861737 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -138.672 Base-Backbone interact. energy: -1.771 local terms energy: -137.772860 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -496.774194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.774194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.334956 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -140.890 Base-Backbone interact. energy: 0.286 local terms energy: -125.717837 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -41.411 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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -499.115447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.115447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.553032 (E_RNA) where: Base-Base interactions energy: -370.752 where: short stacking energy: -126.014 Base-Backbone interact. energy: -2.198 local terms energy: -126.603148 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -38.809 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -482.066914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.066914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370018 (E_RNA) where: Base-Base interactions energy: -362.189 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.325 local terms energy: -121.856097 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -35.832 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -401.838932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.838932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.841701 (E_RNA) where: Base-Base interactions energy: -316.210 where: short stacking energy: -110.725 Base-Backbone interact. energy: 3.027 local terms energy: -92.570440 where: bonds (distance) C4'-P energy: -2.970 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -594.775884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.775884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035606 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.003 local terms energy: -171.273082 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.208 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -589.992239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357217 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.000 local terms energy: -166.212064 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -572.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640512 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.002 local terms energy: -159.984922 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.180 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -566.914632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232000 (E_RNA) where: Base-Base interactions energy: -410.570 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.002 local terms energy: -156.660361 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -562.391688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509990 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.003 local terms energy: -153.530521 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.118 (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: 186 Temperature: 1.150000 Total energy: -530.318312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.318312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.923782 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.275 local terms energy: -146.777468 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -512.622891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.622891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113638 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.464 local terms energy: -132.951464 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.803 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: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -509.651303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.651303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.389023 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.261 local terms energy: -125.434459 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 4.738 (S_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: 186 Temperature: 1.300000 Total energy: -492.094219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.094219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.359962 (E_RNA) where: Base-Base interactions energy: -366.829 where: short stacking energy: -134.484 Base-Backbone interact. energy: 0.761 local terms energy: -127.292264 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -34.674 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: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -403.570364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.570364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.145635 (E_RNA) where: Base-Base interactions energy: -303.250 where: short stacking energy: -102.300 Base-Backbone interact. energy: 2.317 local terms energy: -107.097348 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -591.653781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.653781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985073 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.076 local terms energy: -169.571089 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -49.947 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -583.370555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551066 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.002 local terms energy: -160.558701 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -52.064 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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.855420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.134580 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.001 local terms energy: -162.534031 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -48.902 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -574.703390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.703390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.848433 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.003 local terms energy: -152.566979 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -554.978321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350968 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.034 local terms energy: -153.568673 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -523.541052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.541052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.109483 (E_RNA) where: Base-Base interactions energy: -391.288 where: short stacking energy: -143.972 Base-Backbone interact. energy: -1.534 local terms energy: -131.287497 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -510.571799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.089342 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -133.062 Base-Backbone interact. energy: 0.312 local terms energy: -131.471061 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -492.608610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.608610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132558 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.134 local terms energy: -129.305649 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -40.477 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -475.210165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.210165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.381363 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -125.107 Base-Backbone interact. energy: 0.067 local terms energy: -129.576687 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -400.017368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.017368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.046598 (E_RNA) where: Base-Base interactions energy: -292.187 where: short stacking energy: -106.216 Base-Backbone interact. energy: 1.428 local terms energy: -113.286857 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -586.460020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654255 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.002 local terms energy: -162.377869 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.959 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -588.059241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546523 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.044 local terms energy: -165.359476 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.630 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: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -589.106386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.236647 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.122 local terms energy: -172.427035 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.902 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -570.270567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424627 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.016 local terms energy: -165.497808 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -565.119860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.119860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.386862 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.001 local terms energy: -151.140728 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -525.284031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.142469 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.013 local terms energy: -137.462201 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -508.973605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.973605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279176 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -140.065 Base-Backbone interact. energy: 0.496 local terms energy: -139.022411 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -523.822625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.822625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.118303 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.912 local terms energy: -138.614931 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -462.877915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.877915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930048 (E_RNA) where: Base-Base interactions energy: -346.051 where: short stacking energy: -121.684 Base-Backbone interact. energy: 0.419 local terms energy: -119.298269 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -417.543132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.543132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.450627 (E_RNA) where: Base-Base interactions energy: -309.356 where: short stacking energy: -105.785 Base-Backbone interact. energy: -1.460 local terms energy: -112.634816 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 5.907 (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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -587.013168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233844 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.000 local terms energy: -161.637819 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -596.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655837 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -167.527309 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -570.068820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256830 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.001 local terms energy: -153.907956 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -566.670953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162418 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.001 local terms energy: -159.914399 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -567.740904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122663 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.047 local terms energy: -147.744379 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -528.448930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.224770 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -138.417 Base-Backbone interact. energy: 0.607 local terms energy: -142.675106 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -501.658831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.658831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.303724 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -131.824 Base-Backbone interact. energy: 1.082 local terms energy: -132.595622 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -471.401996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.401996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.517635 (E_RNA) where: Base-Base interactions energy: -347.060 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.216 local terms energy: -126.240913 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -505.559747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.559747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.484470 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.377 local terms energy: -134.067791 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -394.164276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.164276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.719772 (E_RNA) where: Base-Base interactions energy: -283.515 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.227 local terms energy: -116.977254 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -594.407509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576088 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.122 local terms energy: -169.398179 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.187 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: 190 Temperature: 0.950000 Total energy: -582.302190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399176 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.000 local terms energy: -157.113602 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.058 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -569.914873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614277 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.640 local terms energy: -159.106420 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -574.155409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.503527 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.283 local terms energy: -154.252474 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -570.216916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.216916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.780693 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.042 local terms energy: -155.250272 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -516.608022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.608022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.704579 (E_RNA) where: Base-Base interactions energy: -380.249 where: short stacking energy: -139.247 Base-Backbone interact. energy: 1.546 local terms energy: -139.001455 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -37.161 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -478.253613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.253613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.016388 (E_RNA) where: Base-Base interactions energy: -344.482 where: short stacking energy: -119.012 Base-Backbone interact. energy: -1.105 local terms energy: -134.429547 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -485.209238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.209238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060748 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -129.739 Base-Backbone interact. energy: -0.601 local terms energy: -123.192197 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -500.458849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.458849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.943304 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.639 local terms energy: -128.465677 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -395.151658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.151658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.473160 (E_RNA) where: Base-Base interactions energy: -286.281 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.643 local terms energy: -117.733803 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -591.424928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.424928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802258 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.239 local terms energy: -165.803444 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -579.914545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265635 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.003 local terms energy: -156.261490 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.199 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -573.549528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356976 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.002 local terms energy: -153.473530 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -52.390 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -574.216000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.216000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.919131 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.005 local terms energy: -154.803294 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -560.829511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.829511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980736 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.166 local terms energy: -159.954826 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -506.040870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.040870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.040442 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.439 local terms energy: -137.487099 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -502.891464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.891464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213880 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -144.838 Base-Backbone interact. energy: 0.465 local terms energy: -112.493245 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -39.307 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -502.704339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309026 (E_RNA) where: Base-Base interactions energy: -368.409 where: short stacking energy: -131.459 Base-Backbone interact. energy: 1.737 local terms energy: -137.637075 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -36.493 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: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -455.151371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.151371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.687682 (E_RNA) where: Base-Base interactions energy: -320.193 where: short stacking energy: -124.863 Base-Backbone interact. energy: -0.320 local terms energy: -141.173983 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -378.806913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.806913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.547583 (E_RNA) where: Base-Base interactions energy: -270.909 where: short stacking energy: -102.775 Base-Backbone interact. energy: -0.302 local terms energy: -117.337065 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 9.741 (S_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: 192 Temperature: 0.900000 Total energy: -598.467643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.762647 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.000 local terms energy: -171.070424 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -591.145161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.145161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459317 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.003 local terms energy: -166.372133 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.872 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -579.137510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.413261 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.003 local terms energy: -157.293409 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -571.112824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312129 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -165.846 Base-Backbone interact. energy: 0.293 local terms energy: -154.689388 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -51.317 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: 192 Temperature: 1.100000 Total energy: -560.440556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.860590 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.050 local terms energy: -164.648622 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -52.217 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -498.255314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.255314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.990498 (E_RNA) where: Base-Base interactions energy: -366.246 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.305 local terms energy: -134.439390 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -509.161468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.161468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.802052 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -146.541 Base-Backbone interact. energy: 1.437 local terms energy: -132.355160 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -514.583675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.583675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.076113 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -139.234 Base-Backbone interact. energy: 3.766 local terms energy: -139.345775 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -37.148 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -470.380815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.380815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.717826 (E_RNA) where: Base-Base interactions energy: -342.963 where: short stacking energy: -122.123 Base-Backbone interact. energy: -0.455 local terms energy: -130.299496 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -400.769195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.482005 (E_RNA) where: Base-Base interactions energy: -292.037 where: short stacking energy: -96.739 Base-Backbone interact. energy: 0.822 local terms energy: -115.266317 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -594.427330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828649 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.000 local terms energy: -168.540056 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -589.956979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948432 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.004 local terms energy: -172.963896 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -577.531491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489253 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.003 local terms energy: -159.273193 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.716 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: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -576.111265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510956 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.013 local terms energy: -160.879490 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -554.119789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557207 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.129 local terms energy: -144.549611 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -528.899785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.899785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.053676 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -136.848 Base-Backbone interact. energy: 1.140 local terms energy: -141.165947 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.144 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -492.672425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.672425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.024967 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -130.124 Base-Backbone interact. energy: -0.432 local terms energy: -132.178854 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 3.353 (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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -483.851765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.851765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135907 (E_RNA) where: Base-Base interactions energy: -363.645 where: short stacking energy: -141.483 Base-Backbone interact. energy: 4.616 local terms energy: -126.106323 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -484.895703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.895703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.353436 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.257 local terms energy: -121.596412 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -380.338962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.338962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.881770 (E_RNA) where: Base-Base interactions energy: -281.484 where: short stacking energy: -103.891 Base-Backbone interact. energy: 2.411 local terms energy: -108.809390 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -590.603912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.603912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887732 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.000 local terms energy: -171.774004 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.284 (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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -588.776776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.979196 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.001 local terms energy: -165.326492 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.094 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -575.535988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666750 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.006 local terms energy: -157.546547 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -578.578545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872607 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.281 local terms energy: -157.842965 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -52.753 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -531.825740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.825740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.163554 (E_RNA) where: Base-Base interactions energy: -395.952 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.884 local terms energy: -135.327615 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -42.530 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -549.703758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035722 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.067 local terms energy: -150.379210 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -501.866299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.866299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.280698 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -134.772 Base-Backbone interact. energy: 0.305 local terms energy: -124.657459 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -478.692441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.692441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.235079 (E_RNA) where: Base-Base interactions energy: -358.556 where: short stacking energy: -134.770 Base-Backbone interact. energy: 0.125 local terms energy: -124.803701 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -485.775595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.775595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381347 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -130.615 Base-Backbone interact. energy: -1.592 local terms energy: -118.705777 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -37.876 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: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -397.519006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.519006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.245216 (E_RNA) where: Base-Base interactions energy: -295.709 where: short stacking energy: -108.099 Base-Backbone interact. energy: 1.414 local terms energy: -112.950521 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -592.789076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.789076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863372 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -166.470194 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.113 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -586.889350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097927 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.282 local terms energy: -168.846757 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -51.477 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -578.196930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563066 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -162.572 Base-Backbone interact. energy: 0.319 local terms energy: -157.706423 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -572.934415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146268 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.001 local terms energy: -164.337762 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -52.044 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -539.270776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.270776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.701263 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.088 local terms energy: -141.461255 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -44.064 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -550.010894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.010894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.253332 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.019 local terms energy: -155.027042 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -505.433695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.433695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.598247 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -135.808 Base-Backbone interact. energy: 1.925 local terms energy: -128.747753 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -499.406716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.282556 (E_RNA) where: Base-Base interactions energy: -378.142 where: short stacking energy: -139.621 Base-Backbone interact. energy: 0.369 local terms energy: -122.509533 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -449.969494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.969494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.599936 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -122.371 Base-Backbone interact. energy: 5.293 local terms energy: -137.137238 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -392.478680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.478680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.789874 (E_RNA) where: Base-Base interactions energy: -299.210 where: short stacking energy: -114.925 Base-Backbone interact. energy: -1.780 local terms energy: -101.941453 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -592.869305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089301 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.004 local terms energy: -167.934306 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -584.337109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462262 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.414 local terms energy: -161.187380 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.929 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -577.091247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425232 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.001 local terms energy: -160.098747 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -577.738865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003078 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.132 local terms energy: -165.563486 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.013 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: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -565.298705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.298705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424091 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.020 local terms energy: -151.899920 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.380 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -517.512454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.512454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.465342 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.962 local terms energy: -136.410952 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -40.566 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -510.438303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.438303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.097136 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.117 local terms energy: -126.217980 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -38.136 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -511.660531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819175 (E_RNA) where: Base-Base interactions energy: -383.550 where: short stacking energy: -134.407 Base-Backbone interact. energy: 2.255 local terms energy: -131.524325 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -36.965 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -456.106527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.106527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.134554 (E_RNA) where: Base-Base interactions energy: -328.485 where: short stacking energy: -123.077 Base-Backbone interact. energy: 1.133 local terms energy: -131.783338 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -379.576124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.576124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.864565 (E_RNA) where: Base-Base interactions energy: -281.606 where: short stacking energy: -104.216 Base-Backbone interact. energy: 3.653 local terms energy: -106.911656 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -598.257573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496032 (E_RNA) where: Base-Base interactions energy: -424.117 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.001 local terms energy: -174.378167 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -584.551194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713336 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.041 local terms energy: -159.802488 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -582.325759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588348 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -152.158845 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -571.347047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.294894 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.001 local terms energy: -154.695520 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.294 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: 197 Temperature: 1.100000 Total energy: -568.825175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.048198 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.005 local terms energy: -154.176619 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -520.020373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446524 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -138.899 Base-Backbone interact. energy: -1.045 local terms energy: -137.976334 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -504.537597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.312257 (E_RNA) where: Base-Base interactions energy: -375.756 where: short stacking energy: -136.107 Base-Backbone interact. energy: 1.510 local terms energy: -132.066966 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -40.017 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: 197 Temperature: 1.250000 Total energy: -492.448767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.448767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.991588 (E_RNA) where: Base-Base interactions energy: -363.289 where: short stacking energy: -133.317 Base-Backbone interact. energy: 1.460 local terms energy: -131.162095 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -37.006 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -465.596228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.596228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.196375 (E_RNA) where: Base-Base interactions energy: -337.861 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.024 local terms energy: -129.311438 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.082 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: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -386.753324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.753324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.861730 (E_RNA) where: Base-Base interactions energy: -291.201 where: short stacking energy: -101.899 Base-Backbone interact. energy: 0.382 local terms energy: -106.562723 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -588.419929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538652 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -163.135891 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.099 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: 198 Temperature: 0.950000 Total energy: -594.932224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.932224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117485 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.280 local terms energy: -162.802992 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -579.308197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661084 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.000 local terms energy: -160.009477 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -572.349853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638761 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.001 local terms energy: -153.328364 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -560.530690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619456 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.045 local terms energy: -148.176074 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -517.735346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.726340 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -141.174 Base-Backbone interact. energy: 1.838 local terms energy: -133.377329 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -36.074 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -512.739911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.739911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.366547 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -134.216 Base-Backbone interact. energy: 0.468 local terms energy: -134.327355 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -37.521 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: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -508.629144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.629144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.907553 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.854 local terms energy: -132.363177 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -42.459 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -483.356988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.356988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.595781 (E_RNA) where: Base-Base interactions energy: -361.265 where: short stacking energy: -129.986 Base-Backbone interact. energy: 1.346 local terms energy: -124.676060 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -377.128165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.128165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.378363 (E_RNA) where: Base-Base interactions energy: -277.594 where: short stacking energy: -99.331 Base-Backbone interact. energy: -1.358 local terms energy: -103.425991 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -594.180718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.180718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276061 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.000 local terms energy: -169.239020 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -589.665320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.937549 (E_RNA) where: Base-Base interactions energy: -425.783 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.004 local terms energy: -164.151141 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -51.518 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -581.098202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346206 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.006 local terms energy: -160.336726 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.500 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -571.520784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.520784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932462 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.240 local terms energy: -161.806689 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.005499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.005499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.236672 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.581 local terms energy: -147.040848 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -48.579 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: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -519.828668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.828668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.671334 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -140.240 Base-Backbone interact. energy: 2.554 local terms energy: -131.640491 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -42.000 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -495.377824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.377824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.498096 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -132.509 Base-Backbone interact. energy: -1.135 local terms energy: -126.134489 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -36.277 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -520.214991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.214991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.078766 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -134.570 Base-Backbone interact. energy: -1.306 local terms energy: -137.169934 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -40.697 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -459.992391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.992391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.220054 (E_RNA) where: Base-Base interactions energy: -336.610 where: short stacking energy: -127.637 Base-Backbone interact. energy: -0.080 local terms energy: -130.529695 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -346.809924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.809924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.330607 (E_RNA) where: Base-Base interactions energy: -263.693 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.978 local terms energy: -97.659712 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 15.521 (S_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: 200 Temperature: 0.900000 Total energy: -596.351408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.397554 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.003 local terms energy: -164.677259 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.046 (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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -585.423384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881851 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.082 local terms energy: -164.561578 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -584.176382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309250 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.001 local terms energy: -164.580580 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -576.927916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415594 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.010 local terms energy: -155.278698 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.775 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: 200 Temperature: 1.100000 Total energy: -523.032678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.032678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.055050 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.404 local terms energy: -140.607510 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -40.651 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: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -549.135188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.135188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424768 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.007 local terms energy: -142.011174 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -48.683 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -504.447843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.865354 (E_RNA) where: Base-Base interactions energy: -381.984 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.779 local terms energy: -122.102581 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -508.030730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.030730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.153525 (E_RNA) where: Base-Base interactions energy: -370.917 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.495 local terms energy: -139.741641 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -39.993 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -491.163570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.163570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.368867 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -138.658 Base-Backbone interact. energy: -1.116 local terms energy: -127.885076 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -367.951915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.951915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.179325 (E_RNA) where: Base-Base interactions energy: -272.370 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.325 local terms energy: -103.484426 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -593.295355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.295355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523335 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.000 local terms energy: -166.706246 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -49.674 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -592.551549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816659 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.001 local terms energy: -168.437695 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -582.105139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604003 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.000 local terms energy: -162.136741 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -574.711019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.711019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354669 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.163 local terms energy: -155.872554 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.281 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -530.740768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.740768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.786652 (E_RNA) where: Base-Base interactions energy: -378.843 where: short stacking energy: -141.934 Base-Backbone interact. energy: -1.392 local terms energy: -151.551259 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -557.869101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296427 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.003 local terms energy: -152.401035 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -500.479931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.642568 (E_RNA) where: Base-Base interactions energy: -368.509 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.140 local terms energy: -132.993518 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -499.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364925 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -134.219 Base-Backbone interact. energy: 6.040 local terms energy: -142.249857 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -40.540 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -487.195467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.195467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563423 (E_RNA) where: Base-Base interactions energy: -355.477 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.613 local terms energy: -132.942236 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -367.707060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.707060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.495785 (E_RNA) where: Base-Base interactions energy: -263.518 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.760 local terms energy: -114.307400 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 10.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -590.787473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206725 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -169.541692 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.689 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -587.112417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.112417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416172 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.001 local terms energy: -159.692577 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.069 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -578.358266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531517 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.000 local terms energy: -153.706852 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -571.716432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.693471 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.002 local terms energy: -153.523491 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -556.275596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643699 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.001 local terms energy: -164.369701 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -511.115886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.115886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.719035 (E_RNA) where: Base-Base interactions energy: -380.903 where: short stacking energy: -141.200 Base-Backbone interact. energy: 10.041 local terms energy: -140.856849 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -496.890435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.890435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.648433 (E_RNA) where: Base-Base interactions energy: -365.121 where: short stacking energy: -134.844 Base-Backbone interact. energy: 0.847 local terms energy: -133.374560 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -498.448842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.448842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.579414 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -131.276 Base-Backbone interact. energy: 4.670 local terms energy: -123.048045 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -482.631067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.631067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.349209 (E_RNA) where: Base-Base interactions energy: -348.267 where: short stacking energy: -127.165 Base-Backbone interact. energy: 0.376 local terms energy: -137.290525 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -357.771100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.771100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.052435 (E_RNA) where: Base-Base interactions energy: -271.521 where: short stacking energy: -88.620 Base-Backbone interact. energy: 0.401 local terms energy: -93.932251 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 7.281 (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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -590.868667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.868667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241935 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.075 local terms energy: -168.052859 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -578.384525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846489 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.004 local terms energy: -163.834148 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -575.420643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554322 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.172 local terms energy: -151.228187 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -570.703933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079161 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.001 local terms energy: -157.535300 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -551.729517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271828 (E_RNA) where: Base-Base interactions energy: -407.142 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.000 local terms energy: -145.129391 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -45.299 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: 203 Temperature: 1.150000 Total energy: -505.433655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.433655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.615099 (E_RNA) where: Base-Base interactions energy: -377.424 where: short stacking energy: -137.856 Base-Backbone interact. energy: 2.288 local terms energy: -132.479044 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -489.238864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.238864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.035318 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -135.178 Base-Backbone interact. energy: 0.681 local terms energy: -133.035111 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -491.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.071100 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -130.152 Base-Backbone interact. energy: 1.561 local terms energy: -119.084739 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -472.214412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.214412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.551208 (E_RNA) where: Base-Base interactions energy: -351.176 where: short stacking energy: -127.123 Base-Backbone interact. energy: 3.785 local terms energy: -126.159882 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -38.866 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -360.738781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.738781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.942030 (E_RNA) where: Base-Base interactions energy: -265.178 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.342 local terms energy: -100.421693 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -576.253615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368516 (E_RNA) where: Base-Base interactions energy: -417.238 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.001 local terms energy: -159.129727 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -586.949449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158805 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.124 local terms energy: -169.311587 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -579.060555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.249627 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.001 local terms energy: -152.562790 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -561.584250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.049395 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.003 local terms energy: -152.643629 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.503 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -534.750562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.750562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.228241 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -141.117 Base-Backbone interact. energy: 0.247 local terms energy: -144.317688 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -551.678924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607985 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.001 local terms energy: -150.392655 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.950 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -492.390457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.390457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.108191 (E_RNA) where: Base-Base interactions energy: -367.079 where: short stacking energy: -131.243 Base-Backbone interact. energy: 1.310 local terms energy: -127.339521 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -504.728116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.728116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.006784 (E_RNA) where: Base-Base interactions energy: -383.827 where: short stacking energy: -137.976 Base-Backbone interact. energy: 0.631 local terms energy: -122.810910 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -471.980730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.980730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.387648 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -127.845 Base-Backbone interact. energy: 2.459 local terms energy: -125.128576 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -35.034 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -364.040899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.040899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.792816 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -104.911 Base-Backbone interact. energy: -1.581 local terms energy: -99.996547 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -584.782387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033825 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.001 local terms energy: -159.995070 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.134 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: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -586.157731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286472 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.246 local terms energy: -158.473241 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.530 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -575.861450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.271151 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.002 local terms energy: -155.883271 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -578.936156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501729 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.002 local terms energy: -163.556936 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -536.550721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.928587 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -150.321 Base-Backbone interact. energy: 4.879 local terms energy: -144.348945 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -544.942157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.329373 (E_RNA) where: Base-Base interactions energy: -395.020 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.001 local terms energy: -150.307859 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -496.837002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.837002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.054319 (E_RNA) where: Base-Base interactions energy: -367.389 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.062 local terms energy: -130.603309 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -37.696 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -485.303999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.303999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.711842 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -126.375 Base-Backbone interact. energy: 0.146 local terms energy: -131.274570 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -478.333001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.333001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.765565 (E_RNA) where: Base-Base interactions energy: -355.632 where: short stacking energy: -134.048 Base-Backbone interact. energy: 0.054 local terms energy: -124.187500 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -39.257 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: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -372.265671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.265671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.369615 (E_RNA) where: Base-Base interactions energy: -268.365 where: short stacking energy: -96.951 Base-Backbone interact. energy: -1.174 local terms energy: -118.830505 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 16.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -596.397737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532884 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.005 local terms energy: -164.758081 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -592.706774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728460 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.009 local terms energy: -169.811050 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -571.535706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283233 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.001 local terms energy: -159.920996 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -574.366344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744963 (E_RNA) where: Base-Base interactions energy: -411.730 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.005 local terms energy: -163.010463 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -548.152333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289656 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.013 local terms energy: -154.326690 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -528.282188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.282188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622054 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.022 local terms energy: -136.161989 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -503.975159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.975159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.595248 (E_RNA) where: Base-Base interactions energy: -368.055 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.294 local terms energy: -136.961568 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -475.875557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.875557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.367116 (E_RNA) where: Base-Base interactions energy: -351.265 where: short stacking energy: -127.147 Base-Backbone interact. energy: 0.900 local terms energy: -127.002151 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -472.550509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.550509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.512652 (E_RNA) where: Base-Base interactions energy: -344.557 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.776 local terms energy: -133.179767 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -363.491504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.491504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.446276 (E_RNA) where: Base-Base interactions energy: -266.308 where: short stacking energy: -95.971 Base-Backbone interact. energy: 0.508 local terms energy: -108.646394 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -598.764238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.764238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932027 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.001 local terms energy: -173.070045 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.117 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -587.504510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827696 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.001 local terms energy: -162.533949 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -576.278014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842550 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.009 local terms energy: -161.463873 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -569.645260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826988 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.014 local terms energy: -161.146123 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -557.273762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.450687 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.483 local terms energy: -144.515173 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -515.214505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.214505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.518234 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -147.650 Base-Backbone interact. energy: 0.033 local terms energy: -133.758893 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -510.510458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.510458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.849713 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -138.611 Base-Backbone interact. energy: 3.259 local terms energy: -138.056489 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -476.233850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.233850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.923527 (E_RNA) where: Base-Base interactions energy: -352.839 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.169 local terms energy: -125.915837 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -465.906296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.906296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.684435 (E_RNA) where: Base-Base interactions energy: -349.621 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.400 local terms energy: -120.664109 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -361.173589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.173589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.176857 (E_RNA) where: Base-Base interactions energy: -271.274 where: short stacking energy: -99.562 Base-Backbone interact. energy: 2.125 local terms energy: -105.313149 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 13.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -591.964245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.186253 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -164.897148 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -586.299243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.369105 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.005 local terms energy: -158.832088 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.491 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: 208 Temperature: 1.000000 Total energy: -581.699012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981751 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.125 local terms energy: -166.172904 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -566.310604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768145 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -155.741929 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -532.366803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201793 (E_RNA) where: Base-Base interactions energy: -387.868 where: short stacking energy: -141.574 Base-Backbone interact. energy: -1.384 local terms energy: -144.609044 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -546.381359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.381359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861537 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.004 local terms energy: -150.721810 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -503.528263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.528263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.746744 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.263 local terms energy: -134.907258 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -36.426 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -493.778572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.778572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.294844 (E_RNA) where: Base-Base interactions energy: -357.606 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.327 local terms energy: -136.361988 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.298 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -464.242611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.995171 (E_RNA) where: Base-Base interactions energy: -349.876 where: short stacking energy: -127.152 Base-Backbone interact. energy: 3.098 local terms energy: -124.216836 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -368.965729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.965729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.577859 (E_RNA) where: Base-Base interactions energy: -285.053 where: short stacking energy: -99.332 Base-Backbone interact. energy: 1.972 local terms energy: -99.497591 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 13.612 (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: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -585.684678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846014 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.292 local terms energy: -162.488238 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.587 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: 209 Temperature: 0.950000 Total energy: -579.760586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018971 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.009 local terms energy: -160.817800 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -574.901688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.901688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251569 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.012 local terms energy: -159.792772 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -569.877757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226963 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.020 local terms energy: -157.152330 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -50.952 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: 209 Temperature: 1.100000 Total energy: -528.598714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.598714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.288099 (E_RNA) where: Base-Base interactions energy: -390.840 where: short stacking energy: -140.309 Base-Backbone interact. energy: -1.280 local terms energy: -137.268480 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -542.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.277163 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.003 local terms energy: -132.230978 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -501.835139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.331249 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -140.510 Base-Backbone interact. energy: 3.186 local terms energy: -124.106733 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -467.373110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.373110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220705 (E_RNA) where: Base-Base interactions energy: -348.184 where: short stacking energy: -133.622 Base-Backbone interact. energy: -1.204 local terms energy: -119.832570 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -485.295632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.295632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.737956 (E_RNA) where: Base-Base interactions energy: -353.437 where: short stacking energy: -136.829 Base-Backbone interact. energy: 3.427 local terms energy: -136.728379 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -376.131247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.131247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.613304 (E_RNA) where: Base-Base interactions energy: -274.112 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.285 local terms energy: -107.216636 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -595.144754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555262 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.122 local terms energy: -173.151612 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.042 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -582.389469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.389469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577852 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.001 local terms energy: -156.123327 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -573.192162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448691 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.032 local terms energy: -157.106491 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.257 (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: 210 Temperature: 1.050000 Total energy: -553.538482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.538482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656537 (E_RNA) where: Base-Base interactions energy: -413.000 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.220 local terms energy: -140.436925 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -553.875273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.875273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027057 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.003 local terms energy: -140.819692 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -46.590 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: 210 Temperature: 1.150000 Total energy: -510.254913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.254913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.654615 (E_RNA) where: Base-Base interactions energy: -380.212 where: short stacking energy: -135.223 Base-Backbone interact. energy: -1.675 local terms energy: -128.767926 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -477.210164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.210164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.336519 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -126.249 Base-Backbone interact. energy: -1.127 local terms energy: -123.536010 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -508.544002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.544002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.712327 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.438 local terms energy: -134.375730 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.760 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -484.922722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.922722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.346872 (E_RNA) where: Base-Base interactions energy: -361.725 where: short stacking energy: -130.749 Base-Backbone interact. energy: -0.217 local terms energy: -123.405056 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -381.211408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.540318 (E_RNA) where: Base-Base interactions energy: -273.989 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.681 local terms energy: -117.869960 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. 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: -585.576938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852141 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.197 local terms energy: -158.193247 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.580 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -579.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698112 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.006 local terms energy: -158.577548 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -575.440207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748747 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -151.680839 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -572.096787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.096787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472327 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.003 local terms energy: -152.691357 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -560.094896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470620 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.061 local terms energy: -152.001393 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -509.478149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762017 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.910 local terms energy: -132.918844 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -494.606257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.606257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.560361 (E_RNA) where: Base-Base interactions energy: -364.587 where: short stacking energy: -131.005 Base-Backbone interact. energy: 2.615 local terms energy: -133.588396 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -490.198291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.494802 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.220 local terms energy: -141.306282 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.600 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -485.540486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.540486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.778818 (E_RNA) where: Base-Base interactions energy: -360.037 where: short stacking energy: -122.389 Base-Backbone interact. energy: 3.997 local terms energy: -129.739154 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -37.858 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -344.250130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.250130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.149870 (E_RNA) where: Base-Base interactions energy: -267.155 where: short stacking energy: -107.233 Base-Backbone interact. energy: 2.719 local terms energy: -96.714260 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 16.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -593.007639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116566 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.000 local terms energy: -171.474533 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.512 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -578.459380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.459380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803376 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.067 local terms energy: -154.134631 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -50.439 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -569.108567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737678 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.002 local terms energy: -151.490245 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -567.952008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361602 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.001 local terms energy: -160.196114 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -534.239184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.239184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.926759 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -143.391 Base-Backbone interact. energy: 6.205 local terms energy: -144.609880 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -38.567 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -549.677204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978952 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.032 local terms energy: -146.615308 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -48.767 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -500.960937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.960937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.045092 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -138.659 Base-Backbone interact. energy: 1.927 local terms energy: -128.735432 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -463.883828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.883828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.156090 (E_RNA) where: Base-Base interactions energy: -339.788 where: short stacking energy: -125.021 Base-Backbone interact. energy: 2.521 local terms energy: -128.889448 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -446.986898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.986898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.749417 (E_RNA) where: Base-Base interactions energy: -335.831 where: short stacking energy: -130.416 Base-Backbone interact. energy: 1.065 local terms energy: -115.983591 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -37.023 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -421.578052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.578052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.485460 (E_RNA) where: Base-Base interactions energy: -317.810 where: short stacking energy: -104.409 Base-Backbone interact. energy: 0.449 local terms energy: -107.124490 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -588.338079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546237 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.041 local terms energy: -158.931906 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -577.969113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239748 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.166 local terms energy: -158.614704 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.616 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -567.688412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940727 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.020 local terms energy: -158.894567 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -564.289105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.289105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700044 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.212 local terms energy: -142.721955 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -49.846 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -524.516640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.516640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.309239 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -139.368 Base-Backbone interact. energy: -1.107 local terms energy: -135.135012 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -40.539 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -520.675235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.675235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.216259 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -145.649 Base-Backbone interact. energy: 0.490 local terms energy: -135.659794 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -555.033705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.380509 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.013 local terms energy: -147.750423 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -49.814 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: 213 Temperature: 1.250000 Total energy: -477.810096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.810096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.668690 (E_RNA) where: Base-Base interactions energy: -349.990 where: short stacking energy: -122.737 Base-Backbone interact. energy: 0.299 local terms energy: -129.977628 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -445.479408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.479408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626461 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -109.970 Base-Backbone interact. energy: -0.482 local terms energy: -110.320014 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -419.506313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.506313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.303431 (E_RNA) where: Base-Base interactions energy: -309.992 where: short stacking energy: -121.405 Base-Backbone interact. energy: 3.579 local terms energy: -114.890028 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. 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: -596.804913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.860796 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.006 local terms energy: -169.763383 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.750 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -580.462138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020215 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.166 local terms energy: -164.879945 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.376 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -571.509632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852233 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.003 local terms energy: -163.952670 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -570.348153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.348153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.695007 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.002 local terms energy: -152.140236 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -522.024201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.024201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.857800 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -146.849 Base-Backbone interact. energy: 5.908 local terms energy: -137.827153 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -43.343 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: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -514.709195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.709195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031728 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -139.932 Base-Backbone interact. energy: 0.441 local terms energy: -140.076901 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -556.358029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.092195 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.003 local terms energy: -142.719442 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -49.218 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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.662107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.662107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.683940 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -137.754 Base-Backbone interact. energy: 0.986 local terms energy: -125.705601 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -454.906143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.906143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.969143 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.518 local terms energy: -126.814248 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -417.819217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.819217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.272911 (E_RNA) where: Base-Base interactions energy: -301.191 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.021 local terms energy: -123.061595 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 6.454 (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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -587.496901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.914007 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -161.119 Base-Backbone interact. energy: 1.248 local terms energy: -166.574433 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.224 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -593.585197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088693 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.290 local terms energy: -172.681506 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -572.348770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582723 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.048 local terms energy: -154.478438 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -49.185 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -575.472662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847765 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.218 local terms energy: -159.336540 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -522.402961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.402961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.598246 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.738 local terms energy: -138.799865 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -563.250357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.250357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.533456 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.002 local terms energy: -159.035512 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -518.765321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.765321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.356081 (E_RNA) where: Base-Base interactions energy: -385.250 where: short stacking energy: -139.964 Base-Backbone interact. energy: 5.027 local terms energy: -139.133019 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -489.164192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.164192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.760726 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -135.978 Base-Backbone interact. energy: 2.126 local terms energy: -134.620402 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -452.444611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.444611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.810101 (E_RNA) where: Base-Base interactions energy: -337.158 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.319 local terms energy: -118.333568 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -432.214588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.214588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.787515 (E_RNA) where: Base-Base interactions energy: -321.062 where: short stacking energy: -118.158 Base-Backbone interact. energy: -0.543 local terms energy: -115.183354 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -588.582081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940165 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.001 local terms energy: -161.490110 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -587.572367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783797 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.005 local terms energy: -159.863653 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -569.971260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.971260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385637 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.027 local terms energy: -156.881671 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.057 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -569.393364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212335 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.010 local terms energy: -157.139437 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -562.767643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.884811 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.041 local terms energy: -152.117435 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -507.673099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.673099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.155927 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -126.724 Base-Backbone interact. energy: -0.331 local terms energy: -138.447026 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -506.632372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.632372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.186756 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -143.447 Base-Backbone interact. energy: 1.729 local terms energy: -132.598429 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -510.857441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.857441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.203472 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.552 local terms energy: -130.661993 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -39.227 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -451.273492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.273492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.279570 (E_RNA) where: Base-Base interactions energy: -332.541 where: short stacking energy: -140.978 Base-Backbone interact. energy: 0.728 local terms energy: -125.466345 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 6.006 (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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -424.671601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.671601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.459908 (E_RNA) where: Base-Base interactions energy: -304.369 where: short stacking energy: -113.052 Base-Backbone interact. energy: 0.819 local terms energy: -124.909823 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -33.250 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -596.191631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.191631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695692 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.077 local terms energy: -172.733719 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -49.777 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -586.424818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671821 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.005 local terms energy: -160.363411 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.214 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: 217 Temperature: 1.000000 Total energy: -574.788000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.788000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094518 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.008 local terms energy: -158.629175 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -569.555201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177721 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.044 local terms energy: -154.466310 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -566.121508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285012 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.004 local terms energy: -151.533966 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.164 (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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -509.715983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.715983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077313 (E_RNA) where: Base-Base interactions energy: -377.478 where: short stacking energy: -136.954 Base-Backbone interact. energy: 2.740 local terms energy: -135.338898 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -503.210861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.210861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.869648 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -130.724 Base-Backbone interact. energy: 0.964 local terms energy: -138.486624 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -470.731492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.731492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926723 (E_RNA) where: Base-Base interactions energy: -335.118 where: short stacking energy: -131.479 Base-Backbone interact. energy: 3.658 local terms energy: -146.466599 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -480.336221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.336221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.995421 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -130.193 Base-Backbone interact. energy: 0.298 local terms energy: -119.114571 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -430.032925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.032925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.724285 (E_RNA) where: Base-Base interactions energy: -323.608 where: short stacking energy: -114.125 Base-Backbone interact. energy: 1.956 local terms energy: -117.072162 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -593.079440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301096 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.005 local terms energy: -174.173054 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -598.418905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.589478 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.122 local terms energy: -162.138908 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -571.455330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721296 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.001 local terms energy: -149.827642 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -568.049589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370583 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.007 local terms energy: -147.943872 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -557.967807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403820 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.295 local terms energy: -151.416151 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -503.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.391797 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.732 local terms energy: -137.542659 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -500.557099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.557099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.442049 (E_RNA) where: Base-Base interactions energy: -366.328 where: short stacking energy: -133.793 Base-Backbone interact. energy: 0.265 local terms energy: -135.379437 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -37.426 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: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -455.021304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.021304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.061657 (E_RNA) where: Base-Base interactions energy: -326.570 where: short stacking energy: -114.560 Base-Backbone interact. energy: 1.127 local terms energy: -133.618517 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -35.325 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -470.777299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.777299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.763487 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.755 local terms energy: -125.175573 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -438.692641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.692641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.560059 (E_RNA) where: Base-Base interactions energy: -331.223 where: short stacking energy: -111.993 Base-Backbone interact. energy: 5.119 local terms energy: -114.456243 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -598.700222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807848 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.156 local terms energy: -168.546013 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -584.107765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.332626 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.001 local terms energy: -161.832348 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -51.047 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: 219 Temperature: 1.000000 Total energy: -574.320719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.320719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.507134 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.001 local terms energy: -152.908080 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -554.564278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.564278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913496 (E_RNA) where: Base-Base interactions energy: -406.593 where: short stacking energy: -159.926 Base-Backbone interact. energy: 0.993 local terms energy: -149.312883 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -48.736 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -562.478862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749949 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.050 local terms energy: -156.653822 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -520.306196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.306196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.487957 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -139.660 Base-Backbone interact. energy: -1.422 local terms energy: -138.798368 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -497.483987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.559170 (E_RNA) where: Base-Base interactions energy: -363.550 where: short stacking energy: -137.978 Base-Backbone interact. energy: 0.326 local terms energy: -135.335120 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -35.121 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -476.946286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.946286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.800196 (E_RNA) where: Base-Base interactions energy: -357.187 where: short stacking energy: -125.963 Base-Backbone interact. energy: 1.343 local terms energy: -123.956556 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -465.629186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.629186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.307477 (E_RNA) where: Base-Base interactions energy: -340.361 where: short stacking energy: -122.964 Base-Backbone interact. energy: 0.131 local terms energy: -130.077640 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -416.804452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.804452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.659286 (E_RNA) where: Base-Base interactions energy: -308.415 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.297 local terms energy: -114.946381 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -586.740682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.740682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354325 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.001 local terms energy: -166.512178 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.818 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -600.098968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.098968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.436734 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.279 local terms energy: -170.653512 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -49.914 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -583.268050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881435 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.490 local terms energy: -164.359154 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -574.442952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767970 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.212 local terms energy: -160.756418 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -532.995039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891754 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.226 local terms energy: -151.037446 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -40.783 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -550.416465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658375 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.000 local terms energy: -140.313077 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -501.003381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.003381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.298425 (E_RNA) where: Base-Base interactions energy: -368.884 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.693 local terms energy: -133.721432 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -35.884 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -494.996052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.996052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661408 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -128.594 Base-Backbone interact. energy: -1.407 local terms energy: -126.595620 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -403.980325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.980325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.590525 (E_RNA) where: Base-Base interactions energy: -289.991 where: short stacking energy: -102.813 Base-Backbone interact. energy: 1.296 local terms energy: -122.895248 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -447.741074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.269831 (E_RNA) where: Base-Base interactions energy: -319.412 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.072 local terms energy: -137.785578 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 9.529 (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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -596.315549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447062 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.003 local terms energy: -173.890594 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -581.762476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105267 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.005 local terms energy: -154.855527 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -48.310 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -571.038861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531472 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.004 local terms energy: -157.720557 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -568.336477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.336477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017763 (E_RNA) where: Base-Base interactions energy: -417.119 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.001 local terms energy: -152.326250 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -515.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.016174 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -139.515 Base-Backbone interact. energy: 1.087 local terms energy: -143.709809 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -504.388307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.388307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108860 (E_RNA) where: Base-Base interactions energy: -368.947 where: short stacking energy: -138.488 Base-Backbone interact. energy: 0.226 local terms energy: -136.387620 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -540.914113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.914113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437521 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.005 local terms energy: -140.346774 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -503.499859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.499859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193823 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -134.716 Base-Backbone interact. energy: 0.790 local terms energy: -124.257018 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -406.792136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.792136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.551173 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -98.114 Base-Backbone interact. energy: -0.005 local terms energy: -117.325265 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -445.692028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.692028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.556417 (E_RNA) where: Base-Base interactions energy: -335.253 where: short stacking energy: -121.275 Base-Backbone interact. energy: 1.036 local terms energy: -116.339132 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -591.032361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435448 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.000 local terms energy: -167.535633 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.153 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -586.018576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.204103 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.001 local terms energy: -160.277349 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -574.476333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.476333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574340 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.973601 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -565.793022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.793022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143325 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.003 local terms energy: -155.572929 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -518.805835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.805835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225565 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -136.303 Base-Backbone interact. energy: 1.047 local terms energy: -153.043454 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -38.939 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -512.409436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.871012 (E_RNA) where: Base-Base interactions energy: -369.830 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.096 local terms energy: -143.944873 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -546.088987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.088987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.476320 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.003 local terms energy: -142.717004 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -493.762555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.762555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.624116 (E_RNA) where: Base-Base interactions energy: -377.436 where: short stacking energy: -136.833 Base-Backbone interact. energy: 1.999 local terms energy: -119.187548 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.914 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -459.090964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.090964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.798927 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -135.529 Base-Backbone interact. energy: -0.606 local terms energy: -124.981755 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -430.547376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.547376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.035561 (E_RNA) where: Base-Base interactions energy: -324.168 where: short stacking energy: -108.355 Base-Backbone interact. energy: -2.567 local terms energy: -115.300480 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 11.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -596.296308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696699 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -166.501182 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -575.671979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088431 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.000 local terms energy: -156.385692 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -580.034959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739283 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.620 local terms energy: -165.380108 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -573.920670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204118 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.042 local terms energy: -161.279047 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -51.271 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: 223 Temperature: 1.100000 Total energy: -510.533680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.533680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.805100 (E_RNA) where: Base-Base interactions energy: -370.467 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.034 local terms energy: -141.303822 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -514.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.269578 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -138.392 Base-Backbone interact. energy: 2.218 local terms energy: -135.467327 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.793 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: 223 Temperature: 1.200000 Total energy: -551.482215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087683 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.295 local terms energy: -152.035189 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -500.009485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.009485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125602 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.769 local terms energy: -133.122419 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -465.394023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.394023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933362 (E_RNA) where: Base-Base interactions energy: -344.862 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.027 local terms energy: -125.043970 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -431.085009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.085009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.186898 (E_RNA) where: Base-Base interactions energy: -322.362 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.167 local terms energy: -114.657455 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -591.252846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.252846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476709 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.004 local terms energy: -163.082724 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -583.475571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.475571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782661 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.041 local terms energy: -160.065865 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.292 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -570.326237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.526546 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.005 local terms energy: -152.093287 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -560.043779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.639260 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.240 local terms energy: -159.751625 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -522.848753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.387990 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.076 local terms energy: -138.963074 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -505.037029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.037029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.939930 (E_RNA) where: Base-Base interactions energy: -362.272 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.868 local terms energy: -145.800642 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 3.903 (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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -541.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.020914 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.008 local terms energy: -140.606820 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -47.729 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -488.587636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.248909 (E_RNA) where: Base-Base interactions energy: -363.588 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.991 local terms energy: -127.363561 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -437.881535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.881535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.054185 (E_RNA) where: Base-Base interactions energy: -335.728 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.248 local terms energy: -112.077804 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -472.693244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.693244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.392316 (E_RNA) where: Base-Base interactions energy: -346.173 where: short stacking energy: -124.198 Base-Backbone interact. energy: 2.064 local terms energy: -130.283463 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -589.626770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816747 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.000 local terms energy: -161.719438 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.554 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -576.844427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.310856 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -165.167 Base-Backbone interact. energy: 1.425 local terms energy: -155.359812 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.063 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -579.043736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566159 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.001 local terms energy: -158.701116 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -562.721284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.721284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.327840 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.244 local terms energy: -147.535177 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -513.572343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.572343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.182978 (E_RNA) where: Base-Base interactions energy: -369.064 where: short stacking energy: -139.677 Base-Backbone interact. energy: 1.671 local terms energy: -146.789486 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -38.674 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -560.587650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.587650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049574 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.005 local terms energy: -158.593310 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -503.129512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525625 (E_RNA) where: Base-Base interactions energy: -367.760 where: short stacking energy: -133.733 Base-Backbone interact. energy: 2.036 local terms energy: -137.802344 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -452.784855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.784855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.939380 (E_RNA) where: Base-Base interactions energy: -345.512 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.812 local terms energy: -112.616139 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -475.548593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.548593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.772804 (E_RNA) where: Base-Base interactions energy: -344.124 where: short stacking energy: -129.794 Base-Backbone interact. energy: -0.003 local terms energy: -134.057435 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -468.014519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.014519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.824426 (E_RNA) where: Base-Base interactions energy: -339.592 where: short stacking energy: -117.096 Base-Backbone interact. energy: -1.012 local terms energy: -132.220389 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. 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: -587.895015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.011992 (E_RNA) where: Base-Base interactions energy: -425.514 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.123 local terms energy: -162.375455 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -576.475706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560443 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.148 local terms energy: -165.719304 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.767 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -577.451810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.451810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922333 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.000 local terms energy: -166.287677 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -574.545956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647993 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.002 local terms energy: -162.046026 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -556.483121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.483121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917170 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.003 local terms energy: -144.494526 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.434 (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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -506.140233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.807279 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -132.655 Base-Backbone interact. energy: 3.686 local terms energy: -140.202838 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -38.418 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: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -503.344944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.344944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.989063 (E_RNA) where: Base-Base interactions energy: -356.708 where: short stacking energy: -133.356 Base-Backbone interact. energy: 0.604 local terms energy: -148.885402 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.628 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -444.930665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.930665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.484822 (E_RNA) where: Base-Base interactions energy: -335.887 where: short stacking energy: -120.739 Base-Backbone interact. energy: 1.081 local terms energy: -116.678582 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -492.439054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.439054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.727130 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -132.464 Base-Backbone interact. energy: -1.154 local terms energy: -131.279777 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -454.469715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.965381 (E_RNA) where: Base-Base interactions energy: -341.379 where: short stacking energy: -127.699 Base-Backbone interact. energy: 1.917 local terms energy: -121.503450 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -592.670925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346447 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.002 local terms energy: -176.500184 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.676 (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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -586.752929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.752929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083219 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.002 local terms energy: -162.810093 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.341 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -572.951213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067474 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.395 local terms energy: -149.149243 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -569.113324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155251 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.008 local terms energy: -154.740666 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -558.933300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.423022 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.001 local terms energy: -147.029811 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -507.380549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.380549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.695333 (E_RNA) where: Base-Base interactions energy: -365.939 where: short stacking energy: -135.480 Base-Backbone interact. energy: 0.792 local terms energy: -143.549018 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -499.184895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.184895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.890107 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -136.476 Base-Backbone interact. energy: 0.411 local terms energy: -128.082545 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -500.273107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.273107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.926076 (E_RNA) where: Base-Base interactions energy: -358.580 where: short stacking energy: -139.321 Base-Backbone interact. energy: -0.033 local terms energy: -144.313558 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -440.879177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.879177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.733236 (E_RNA) where: Base-Base interactions energy: -334.311 where: short stacking energy: -117.840 Base-Backbone interact. energy: 1.621 local terms energy: -114.044196 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -477.703033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.703033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.014141 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -124.116 Base-Backbone interact. energy: -1.129 local terms energy: -127.010151 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -584.183019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386766 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.049 local terms energy: -151.614208 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -49.130 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: 228 Temperature: 0.950000 Total energy: -592.737945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.737945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777441 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.574 local terms energy: -171.080347 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -583.696898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888588 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.002 local terms energy: -163.179197 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -571.708677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.708677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.147463 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.001 local terms energy: -160.315523 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -510.298331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.298331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.807900 (E_RNA) where: Base-Base interactions energy: -372.818 where: short stacking energy: -133.759 Base-Backbone interact. energy: 0.732 local terms energy: -138.722191 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -539.094020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.094020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.866609 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.003 local terms energy: -141.584410 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -50.091 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: 228 Temperature: 1.200000 Total energy: -506.843764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.843764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.991619 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -130.110 Base-Backbone interact. energy: 1.668 local terms energy: -135.876091 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -504.331402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.331402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931281 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -140.391 Base-Backbone interact. energy: 0.838 local terms energy: -128.477775 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -41.668 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: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -469.459667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.656497 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -130.996 Base-Backbone interact. energy: 1.937 local terms energy: -125.131285 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -412.745050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.745050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.637454 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -111.567 Base-Backbone interact. energy: 0.334 local terms energy: -106.719536 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -585.847846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.847846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884823 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.038 local terms energy: -152.023981 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.047 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -582.863747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208727 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.000 local terms energy: -161.806639 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.003 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: 229 Temperature: 1.000000 Total energy: -579.581489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.581489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.082594 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.576 local terms energy: -160.836209 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -574.725227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025209 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.000 local terms energy: -161.475338 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.497 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -521.096343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.096343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.709092 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -137.858 Base-Backbone interact. energy: 0.538 local terms energy: -149.092744 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -522.530666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.530666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.911442 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -145.729 Base-Backbone interact. energy: -0.902 local terms energy: -138.788128 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -548.527047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.758078 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -153.401 Base-Backbone interact. energy: 0.798 local terms energy: -147.152773 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -478.072952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.072952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.424174 (E_RNA) where: Base-Base interactions energy: -348.721 where: short stacking energy: -123.673 Base-Backbone interact. energy: 0.929 local terms energy: -131.632136 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -485.371211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.371211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.112186 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.708 local terms energy: -124.163724 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -38.319 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -430.360021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.360021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.468612 (E_RNA) where: Base-Base interactions energy: -330.776 where: short stacking energy: -118.714 Base-Backbone interact. energy: 3.278 local terms energy: -106.970093 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -587.344251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554422 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.001 local terms energy: -168.837110 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.814 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -587.694849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.694849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.936789 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.005 local terms energy: -166.897037 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.694 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -572.609647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.031921 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.004 local terms energy: -160.538326 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.680 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: 230 Temperature: 1.050000 Total energy: -566.455573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936182 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.012 local terms energy: -154.954577 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -510.279683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.279683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.897680 (E_RNA) where: Base-Base interactions energy: -371.315 where: short stacking energy: -128.693 Base-Backbone interact. energy: -0.516 local terms energy: -139.066248 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -511.362933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.904686 (E_RNA) where: Base-Base interactions energy: -379.445 where: short stacking energy: -144.230 Base-Backbone interact. energy: 4.365 local terms energy: -138.824773 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -545.455879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772645 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.587 local terms energy: -138.575952 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -473.759383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.759383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.202910 (E_RNA) where: Base-Base interactions energy: -346.783 where: short stacking energy: -127.127 Base-Backbone interact. energy: -1.360 local terms energy: -127.060019 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -487.853851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.853851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.906893 (E_RNA) where: Base-Base interactions energy: -362.538 where: short stacking energy: -135.701 Base-Backbone interact. energy: -1.805 local terms energy: -127.563904 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -420.342629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.342629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.884639 (E_RNA) where: Base-Base interactions energy: -304.453 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.268 local terms energy: -120.163496 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -594.533472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663162 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.001 local terms energy: -169.064557 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -51.484 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -574.280568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.280568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433100 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.001 local terms energy: -153.477068 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.729 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -579.837865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973331 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.003 local terms energy: -156.562729 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -521.645226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.645226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.142747 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -134.689 Base-Backbone interact. energy: 0.247 local terms energy: -144.453289 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -570.432027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610045 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -149.324478 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -518.849035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.849035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.001558 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.794 local terms energy: -150.078114 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -540.607362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.222563 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.029 local terms energy: -145.929104 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -517.698172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.698172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.176072 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -145.430 Base-Backbone interact. energy: 1.210 local terms energy: -139.843096 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -40.670 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -470.495671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.495671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.714126 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -120.422 Base-Backbone interact. energy: -0.205 local terms energy: -120.929854 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -401.606383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.606383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.948062 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -110.804 Base-Backbone interact. energy: 0.036 local terms energy: -111.447081 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -592.783293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115599 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.001 local terms energy: -172.443534 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -573.503569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634731 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.238 local terms energy: -153.111083 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.472 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -579.953453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220750 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.002 local terms energy: -155.278797 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -51.457 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -522.163801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.163801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.067665 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -136.446 Base-Backbone interact. energy: -0.770 local terms energy: -146.278964 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -575.229461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.280302 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.041 local terms energy: -155.856915 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -49.551 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -509.052735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.052735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.943882 (E_RNA) where: Base-Base interactions energy: -372.186 where: short stacking energy: -138.068 Base-Backbone interact. energy: 3.133 local terms energy: -143.890478 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -549.745247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831296 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.003 local terms energy: -142.088257 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -507.135060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.135060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.488960 (E_RNA) where: Base-Base interactions energy: -381.233 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.545 local terms energy: -125.711053 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -37.086 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: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -472.539152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.539152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.293611 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -133.810 Base-Backbone interact. energy: 1.565 local terms energy: -111.990198 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -410.732718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.732718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.444913 (E_RNA) where: Base-Base interactions energy: -297.913 where: short stacking energy: -105.893 Base-Backbone interact. energy: 0.464 local terms energy: -117.995936 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -596.579067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768408 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.001 local terms energy: -156.304510 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.450 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -575.499617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316505 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.014 local terms energy: -159.749890 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -47.662 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -582.966111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380946 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.581 local terms energy: -156.765538 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -570.325819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.325819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867112 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.001 local terms energy: -158.591946 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -511.800951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.800951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.504501 (E_RNA) where: Base-Base interactions energy: -366.417 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.703 local terms energy: -146.384324 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -560.575697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861413 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.044 local terms energy: -152.609021 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -47.921 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: 233 Temperature: 1.200000 Total energy: -506.070787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.070787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.036630 (E_RNA) where: Base-Base interactions energy: -376.192 where: short stacking energy: -138.611 Base-Backbone interact. energy: 0.253 local terms energy: -131.097143 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -489.024441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.024441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.404991 (E_RNA) where: Base-Base interactions energy: -356.936 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.058 local terms energy: -135.411020 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -36.213 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -511.376314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.376314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.557628 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -131.727 Base-Backbone interact. energy: 1.217 local terms energy: -140.881072 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -38.284 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -428.680872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.680872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.511457 (E_RNA) where: Base-Base interactions energy: -315.857 where: short stacking energy: -113.391 Base-Backbone interact. energy: 2.574 local terms energy: -118.227733 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -594.823536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101770 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.002 local terms energy: -165.714837 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -50.423 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -583.440676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.621503 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.003 local terms energy: -154.341377 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.624 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -577.470095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.470095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783344 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.004 local terms energy: -155.030540 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -565.207841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438371 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.299 local terms energy: -151.045943 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -47.390 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: 234 Temperature: 1.100000 Total energy: -555.190816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.489446 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.001 local terms energy: -142.799311 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -508.779756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410569 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -131.835 Base-Backbone interact. energy: 0.556 local terms energy: -135.491431 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.753 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -487.733263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.733263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.912102 (E_RNA) where: Base-Base interactions energy: -351.488 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.795 local terms energy: -136.746837 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -494.795767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.795767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.425625 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -134.464 Base-Backbone interact. energy: 1.510 local terms energy: -132.977373 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -38.592 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -494.084018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.084018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.317507 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.034 local terms energy: -129.615845 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -410.862316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.677216 (E_RNA) where: Base-Base interactions energy: -288.706 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.101 local terms energy: -129.870452 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -597.079016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172011 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.000 local terms energy: -171.694737 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -590.851261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.851261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117953 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.007 local terms energy: -169.631851 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -51.498 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -582.302860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707461 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.469 local terms energy: -157.775626 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -569.015157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430351 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.631 local terms energy: -149.799965 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -561.242831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987954 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -159.984481 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.435 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: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -508.400401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.400401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.603524 (E_RNA) where: Base-Base interactions energy: -377.001 where: short stacking energy: -140.707 Base-Backbone interact. energy: 0.778 local terms energy: -134.379851 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -38.435 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -506.388236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.388236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.717465 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -149.631 Base-Backbone interact. energy: 2.463 local terms energy: -122.284665 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -503.663502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.663502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.778081 (E_RNA) where: Base-Base interactions energy: -370.320 where: short stacking energy: -139.613 Base-Backbone interact. energy: -1.380 local terms energy: -133.077942 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -39.878 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -485.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.209351 (E_RNA) where: Base-Base interactions energy: -358.616 where: short stacking energy: -136.210 Base-Backbone interact. energy: 2.754 local terms energy: -131.347140 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -36.679 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: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -412.162216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.162216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.976498 (E_RNA) where: Base-Base interactions energy: -302.211 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.506 local terms energy: -117.260111 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -589.337536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.337536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523399 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.001 local terms energy: -163.147490 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -589.548284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688601 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.001 local terms energy: -165.476106 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -52.452 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -572.286158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575985 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.241 local terms energy: -145.484950 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -581.329877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.329877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749855 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.123 local terms energy: -171.545803 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -558.071393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435942 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.002 local terms energy: -142.737955 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.743 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -512.229636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.219757 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.556 local terms energy: -147.616646 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -38.121 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: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -500.477104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284506 (E_RNA) where: Base-Base interactions energy: -369.607 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.725 local terms energy: -132.835347 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -490.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.218524 (E_RNA) where: Base-Base interactions energy: -353.586 where: short stacking energy: -135.396 Base-Backbone interact. energy: 0.877 local terms energy: -139.509371 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -434.367791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.367791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.348389 (E_RNA) where: Base-Base interactions energy: -318.568 where: short stacking energy: -107.010 Base-Backbone interact. energy: 1.095 local terms energy: -121.875729 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -449.727859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.727859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.856517 (E_RNA) where: Base-Base interactions energy: -342.360 where: short stacking energy: -129.323 Base-Backbone interact. energy: 6.515 local terms energy: -115.011878 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -32.221 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -591.717896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.988326 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.125 local terms energy: -163.927534 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -580.554674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.667503 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.000 local terms energy: -156.773645 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.338 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -579.685651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.685651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806692 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.001 local terms energy: -156.065287 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.821 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: 237 Temperature: 1.050000 Total energy: -566.502176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988823 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.046 local terms energy: -149.396581 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -47.400 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -568.247855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836541 (E_RNA) where: Base-Base interactions energy: -407.877 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.001 local terms energy: -160.958760 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -51.550 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: 237 Temperature: 1.150000 Total energy: -520.452224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.452224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887819 (E_RNA) where: Base-Base interactions energy: -378.135 where: short stacking energy: -136.617 Base-Backbone interact. energy: 1.685 local terms energy: -144.437777 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -495.984861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.984861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.555459 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.234 local terms energy: -128.905353 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -507.332370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.332370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.480600 (E_RNA) where: Base-Base interactions energy: -375.984 where: short stacking energy: -136.162 Base-Backbone interact. energy: -1.137 local terms energy: -131.359416 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -43.649 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -419.064705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.064705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.099273 (E_RNA) where: Base-Base interactions energy: -306.665 where: short stacking energy: -117.569 Base-Backbone interact. energy: 1.567 local terms energy: -120.000557 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -463.375630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.375630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.962285 (E_RNA) where: Base-Base interactions energy: -350.239 where: short stacking energy: -131.643 Base-Backbone interact. energy: 3.191 local terms energy: -120.913660 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -591.428446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.506003 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.001 local terms energy: -164.660510 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -576.906957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193923 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.002 local terms energy: -162.842314 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -588.991394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283644 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.045 local terms energy: -165.777117 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -567.099874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433017 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.002 local terms energy: -152.051798 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -565.231551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380785 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.009 local terms energy: -151.110819 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -509.551376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.551376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.564209 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -141.879 Base-Backbone interact. energy: 0.067 local terms energy: -133.399758 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -510.261058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.261058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.988540 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -138.673 Base-Backbone interact. energy: 0.849 local terms energy: -134.204467 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -483.841243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.841243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352188 (E_RNA) where: Base-Base interactions energy: -355.593 where: short stacking energy: -128.125 Base-Backbone interact. energy: 5.175 local terms energy: -135.933956 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -467.311673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.311673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.211746 (E_RNA) where: Base-Base interactions energy: -330.994 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.793 local terms energy: -139.424403 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -383.685489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.685489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.612762 (E_RNA) where: Base-Base interactions energy: -282.915 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.709 local terms energy: -105.988618 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 5.927 (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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -587.112026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.112026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355061 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.157 local terms energy: -164.063452 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.211 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -583.797720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.797720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843702 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.002 local terms energy: -156.594952 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.569 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -567.611997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839860 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.002 local terms energy: -142.257904 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.872 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: 239 Temperature: 1.050000 Total energy: -568.310654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.310654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778443 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.004 local terms energy: -154.319070 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.307 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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -567.751485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248973 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.157 local terms energy: -151.955232 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -524.360904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.360904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802893 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -141.433 Base-Backbone interact. energy: 0.282 local terms energy: -144.189560 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -502.714186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.714186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.021448 (E_RNA) where: Base-Base interactions energy: -367.586 where: short stacking energy: -132.814 Base-Backbone interact. energy: -0.012 local terms energy: -137.423845 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -477.891388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.891388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.779587 (E_RNA) where: Base-Base interactions energy: -348.560 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.550 local terms energy: -130.668938 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -473.246551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.246551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.744155 (E_RNA) where: Base-Base interactions energy: -351.899 where: short stacking energy: -123.492 Base-Backbone interact. energy: 1.673 local terms energy: -124.359303 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -396.754089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.754089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.408794 (E_RNA) where: Base-Base interactions energy: -296.401 where: short stacking energy: -100.451 Base-Backbone interact. energy: 3.061 local terms energy: -108.069683 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -586.130114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249047 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.694 local terms energy: -157.743967 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -582.990581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276506 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.001 local terms energy: -151.857429 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.284 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -571.364844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.364844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763771 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.001 local terms energy: -160.961136 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -570.511242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.859280 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.001 local terms energy: -150.957531 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -533.119088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.119088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.695925 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -142.910 Base-Backbone interact. energy: 1.815 local terms energy: -147.158868 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -39.908 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -551.211061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.211061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404301 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.280 local terms energy: -152.486158 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.494 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: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -500.331710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.331710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337790 (E_RNA) where: Base-Base interactions energy: -374.315 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.179 local terms energy: -126.844190 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -35.034 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: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -490.622496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.622496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.438311 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -138.133 Base-Backbone interact. energy: 0.440 local terms energy: -133.542802 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -490.653507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.653507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.761483 (E_RNA) where: Base-Base interactions energy: -345.734 where: short stacking energy: -123.771 Base-Backbone interact. energy: -0.438 local terms energy: -145.590012 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -393.823639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.823639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.409591 (E_RNA) where: Base-Base interactions energy: -289.506 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.471 local terms energy: -115.432729 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -589.379426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.379426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.618537 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.164 local terms energy: -164.393340 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.427 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -589.622234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.844098 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.004 local terms energy: -161.563793 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.809 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -572.107430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.376598 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.001 local terms energy: -150.748943 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.394 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: 241 Temperature: 1.050000 Total energy: -565.939626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.939626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400986 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.008 local terms energy: -155.448003 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -549.071767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.657864 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.375 local terms energy: -156.486777 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -549.527136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.527136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762968 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -149.590 Base-Backbone interact. energy: 0.188 local terms energy: -143.213468 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.171 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -502.930892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.512026 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -137.302 Base-Backbone interact. energy: -1.584 local terms energy: -117.405525 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -493.607981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.607981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.732820 (E_RNA) where: Base-Base interactions energy: -358.522 where: short stacking energy: -129.560 Base-Backbone interact. energy: 1.214 local terms energy: -137.425528 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -38.265 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -488.471084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.471084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.539558 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -133.160 Base-Backbone interact. energy: 1.267 local terms energy: -144.955994 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -395.094007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.094007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.970849 (E_RNA) where: Base-Base interactions energy: -288.490 where: short stacking energy: -101.145 Base-Backbone interact. energy: -0.539 local terms energy: -115.942294 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -587.782416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146775 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.003 local terms energy: -164.979182 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -587.704420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883788 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.283 local terms energy: -157.212365 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -573.000487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045583 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -164.226 Base-Backbone interact. energy: 0.208 local terms energy: -161.945773 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -565.241190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.241190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542463 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.051 local terms energy: -150.789576 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -559.033837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833597 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.280 local terms energy: -140.795000 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -46.972 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -526.782157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.782157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.596362 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.190 local terms energy: -135.883300 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -504.987422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408279 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -127.972 Base-Backbone interact. energy: 1.307 local terms energy: -137.185994 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -482.679480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.679480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.541260 (E_RNA) where: Base-Base interactions energy: -346.728 where: short stacking energy: -127.110 Base-Backbone interact. energy: -0.615 local terms energy: -137.197730 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -40.321 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -468.647149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.647149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626599 (E_RNA) where: Base-Base interactions energy: -350.088 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.962 local terms energy: -118.576553 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -35.201 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -378.874879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.120608 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -103.739 Base-Backbone interact. energy: -0.759 local terms energy: -112.547294 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 7.246 (S_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: 243 Temperature: 0.900000 Total energy: -588.398922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606082 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.041 local terms energy: -161.861894 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -590.801875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188095 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -164.965 Base-Backbone interact. energy: 0.191 local terms energy: -162.825932 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.090303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438540 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.001 local terms energy: -163.317293 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.605 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: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -566.629357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.629357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194228 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.079 local terms energy: -153.306841 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -560.355315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.355315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611880 (E_RNA) where: Base-Base interactions energy: -411.817 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.001 local terms energy: -148.793421 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -530.486972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.486972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.373248 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -153.742 Base-Backbone interact. energy: -1.349 local terms energy: -140.697728 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -508.711263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.711263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.238256 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.713 local terms energy: -135.635645 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -39.161 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -477.513684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.513684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.448677 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -131.180 Base-Backbone interact. energy: -0.055 local terms energy: -130.911537 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -476.471751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.471751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.420681 (E_RNA) where: Base-Base interactions energy: -355.806 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.636 local terms energy: -123.978820 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 3.949 (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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -376.059249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.059249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.671339 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -107.477 Base-Backbone interact. energy: 0.784 local terms energy: -120.057169 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 10.612 (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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -578.203606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.339680 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.044 local terms energy: -156.567801 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -583.166331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627001 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.000 local terms energy: -164.457458 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -576.004897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268214 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.001 local terms energy: -157.632557 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -571.321934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.321934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395040 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.030 local terms energy: -146.995615 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -48.328 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -564.264641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.459796 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -152.960 Base-Backbone interact. energy: 0.842 local terms energy: -157.629484 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -516.820163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.820163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.364158 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -138.722 Base-Backbone interact. energy: -1.013 local terms energy: -129.866341 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -40.048 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -515.847107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.847107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.319799 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -133.102 Base-Backbone interact. energy: -1.362 local terms energy: -137.682425 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -38.177 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -479.783649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.783649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.189939 (E_RNA) where: Base-Base interactions energy: -359.571 where: short stacking energy: -126.617 Base-Backbone interact. energy: 0.100 local terms energy: -124.719016 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -475.051631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.051631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.305172 (E_RNA) where: Base-Base interactions energy: -365.742 where: short stacking energy: -133.469 Base-Backbone interact. energy: -0.462 local terms energy: -116.100976 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 7.254 (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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -378.644373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.644373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175238 (E_RNA) where: Base-Base interactions energy: -276.894 where: short stacking energy: -112.373 Base-Backbone interact. energy: 1.980 local terms energy: -114.261153 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 10.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -582.158791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566626 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.613338 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -583.179391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474070 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.011 local terms energy: -159.407427 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.723 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: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -590.426713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492536 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.003 local terms energy: -170.603897 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -568.527616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778170 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.003 local terms energy: -152.579434 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.542 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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -571.493774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916223 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.004 local terms energy: -148.697872 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.074 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -519.257541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.257541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792635 (E_RNA) where: Base-Base interactions energy: -377.929 where: short stacking energy: -137.100 Base-Backbone interact. energy: -0.716 local terms energy: -141.148489 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -516.868391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.868391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.193370 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -138.939 Base-Backbone interact. energy: 0.028 local terms energy: -143.209245 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -471.629576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.629576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.606791 (E_RNA) where: Base-Base interactions energy: -349.274 where: short stacking energy: -125.774 Base-Backbone interact. energy: 0.386 local terms energy: -125.718782 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -474.947684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.947684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.759126 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.374 local terms energy: -123.080563 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -373.273121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.074476 (E_RNA) where: Base-Base interactions energy: -275.599 where: short stacking energy: -108.159 Base-Backbone interact. energy: 2.048 local terms energy: -109.522904 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -592.656527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.656527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.271643 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.002 local terms energy: -163.882931 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.761 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -585.219656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918897 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.278 local terms energy: -168.548031 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -575.675238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.675238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.893428 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.001 local terms energy: -155.139851 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -573.068471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.456134 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.001 local terms energy: -156.734830 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.112 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: 246 Temperature: 1.100000 Total energy: -574.721136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304179 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.603829 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.194 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -502.416995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.416995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.584852 (E_RNA) where: Base-Base interactions energy: -365.845 where: short stacking energy: -132.840 Base-Backbone interact. energy: 1.196 local terms energy: -138.935257 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -38.435 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: 246 Temperature: 1.200000 Total energy: -503.936268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.936268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.510780 (E_RNA) where: Base-Base interactions energy: -368.154 where: short stacking energy: -136.534 Base-Backbone interact. energy: 0.029 local terms energy: -139.813032 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -489.787672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.787672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.529030 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.303 local terms energy: -115.048651 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -10.251 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 2.741 (S_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: 246 Temperature: 1.300000 Total energy: -459.533277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.533277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677579 (E_RNA) where: Base-Base interactions energy: -343.705 where: short stacking energy: -128.924 Base-Backbone interact. energy: -0.518 local terms energy: -117.455052 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -349.322507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.322507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913055 (E_RNA) where: Base-Base interactions energy: -250.458 where: short stacking energy: -95.491 Base-Backbone interact. energy: 0.480 local terms energy: -113.935179 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -594.856474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038009 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.000 local terms energy: -167.487469 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -572.807424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105268 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.008 local terms energy: -162.949071 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -590.199074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500722 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.131 local terms energy: -151.983264 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -565.506515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960974 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.002 local terms energy: -153.677719 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.159 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -565.808867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897815 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.003 local terms energy: -144.502360 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -519.218936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.218936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045505 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -139.589 Base-Backbone interact. energy: 0.089 local terms energy: -142.874075 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -502.441407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.441407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.449725 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -125.842 Base-Backbone interact. energy: 0.215 local terms energy: -136.616249 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -482.432695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.432695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059870 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.315 local terms energy: -126.565385 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -456.032083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.032083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.846365 (E_RNA) where: Base-Base interactions energy: -340.234 where: short stacking energy: -125.784 Base-Backbone interact. energy: 0.940 local terms energy: -118.552160 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -365.198714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.397516 (E_RNA) where: Base-Base interactions energy: -267.010 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.443 local terms energy: -110.591843 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -583.245948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585552 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.001 local terms energy: -159.885384 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -580.759681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772356 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.001 local terms energy: -161.631887 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -52.111 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -578.883385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342991 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.053 local terms energy: -162.333853 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -569.637664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913437 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.009 local terms energy: -153.297634 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -533.625008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381668 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -150.375 Base-Backbone interact. energy: 1.094 local terms energy: -141.199917 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -538.823041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.823041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.239451 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.241 local terms energy: -148.133059 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -506.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.814668 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -133.931 Base-Backbone interact. energy: 1.675 local terms energy: -145.661496 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -468.960536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.960536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.992620 (E_RNA) where: Base-Base interactions energy: -344.497 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.607 local terms energy: -127.889090 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -450.028009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.028009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.846618 (E_RNA) where: Base-Base interactions energy: -336.339 where: short stacking energy: -120.201 Base-Backbone interact. energy: -0.520 local terms energy: -114.987357 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -356.999668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.999668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.787389 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -87.769 Base-Backbone interact. energy: 0.856 local terms energy: -112.784620 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -589.840826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097527 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.064 local terms energy: -165.673379 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -580.467306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897678 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.070 local terms energy: -159.305034 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -581.246534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514509 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.169 local terms energy: -160.062546 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -567.331845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.331845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.516233 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.006 local terms energy: -150.258627 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -527.646404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.267528 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -146.857 Base-Backbone interact. energy: 3.064 local terms energy: -141.662675 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -511.024687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.943888 (E_RNA) where: Base-Base interactions energy: -371.790 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.579 local terms energy: -139.574393 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -39.622 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -537.553969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.553969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812618 (E_RNA) where: Base-Base interactions energy: -398.844 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.002 local terms energy: -138.967438 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -506.271753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834632 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -131.816 Base-Backbone interact. energy: 1.059 local terms energy: -143.322233 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -39.066 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -474.229941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.229941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.087022 (E_RNA) where: Base-Base interactions energy: -344.671 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.217 local terms energy: -132.198747 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -36.886 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: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -370.682574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.682574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.208458 (E_RNA) where: Base-Base interactions energy: -268.562 where: short stacking energy: -99.730 Base-Backbone interact. energy: 1.986 local terms energy: -114.226322 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -589.297582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.503514 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.005 local terms energy: -168.306605 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -593.243383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407810 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.003 local terms energy: -159.373631 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -583.530018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.530018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786709 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.002 local terms energy: -160.291226 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -567.548270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197128 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -159.253 Base-Backbone interact. energy: 0.013 local terms energy: -153.215816 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -528.012040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.012040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.327105 (E_RNA) where: Base-Base interactions energy: -392.759 where: short stacking energy: -144.158 Base-Backbone interact. energy: 0.473 local terms energy: -136.041359 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -526.487284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.487284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.305207 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -146.555 Base-Backbone interact. energy: 3.555 local terms energy: -141.994282 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -543.305935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.305935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086852 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.015 local terms energy: -147.207231 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.209 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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -474.661102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.661102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.315334 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -125.320 Base-Backbone interact. energy: -1.230 local terms energy: -138.454783 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.575 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: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -455.632968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.632968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.381963 (E_RNA) where: Base-Base interactions energy: -328.451 where: short stacking energy: -121.474 Base-Backbone interact. energy: -1.211 local terms energy: -130.719302 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -358.515212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.515212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.866971 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -90.807 Base-Backbone interact. energy: 0.429 local terms energy: -114.791626 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -590.011169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.011169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322818 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.003 local terms energy: -166.974099 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -51.043 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -586.107806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230267 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.000 local terms energy: -163.399999 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.222 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: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -574.831569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974961 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.001 local terms energy: -160.212898 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -50.014 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -544.465715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781104 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -153.097 Base-Backbone interact. energy: 1.285 local terms energy: -136.745421 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -558.414765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801274 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.001 local terms energy: -149.341112 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -550.219064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782926 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.004 local terms energy: -143.758432 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -522.003906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.003906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.227491 (E_RNA) where: Base-Base interactions energy: -390.192 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.077 local terms energy: -132.743814 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -479.429403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.429403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679207 (E_RNA) where: Base-Base interactions energy: -353.198 where: short stacking energy: -129.296 Base-Backbone interact. energy: -1.016 local terms energy: -131.464727 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 6.250 (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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -457.494808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.494808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.466968 (E_RNA) where: Base-Base interactions energy: -338.093 where: short stacking energy: -127.932 Base-Backbone interact. energy: 0.128 local terms energy: -121.501977 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -348.093076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.838621 (E_RNA) where: Base-Base interactions energy: -267.169 where: short stacking energy: -103.283 Base-Backbone interact. energy: 0.047 local terms energy: -96.553708 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -582.735039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.735039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186330 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.001 local terms energy: -165.905928 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -578.107816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266713 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.009 local terms energy: -158.014298 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -568.364843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.364843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577250 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.045 local terms energy: -148.877682 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -529.853886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115805 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.312 local terms energy: -138.264133 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -38.911 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -568.738890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112978 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.164 local terms energy: -153.257838 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -558.533798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.533798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025954 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.000 local terms energy: -156.848153 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -507.594187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.594187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715899 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -139.266 Base-Backbone interact. energy: 0.405 local terms energy: -134.439693 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 3.122 (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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -499.001597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.001597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.114901 (E_RNA) where: Base-Base interactions energy: -361.834 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.210 local terms energy: -139.071000 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -37.488 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -469.204722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.204722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.562009 (E_RNA) where: Base-Base interactions energy: -345.917 where: short stacking energy: -128.732 Base-Backbone interact. energy: 0.721 local terms energy: -128.365543 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -349.460188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.460188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.004443 (E_RNA) where: Base-Base interactions energy: -251.578 where: short stacking energy: -94.397 Base-Backbone interact. energy: 1.902 local terms energy: -111.328002 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 11.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -590.738098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868625 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.000 local terms energy: -163.551724 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -582.660049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896296 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.065 local terms energy: -155.771948 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -579.272464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326124 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.123 local terms energy: -155.744951 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -536.000930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.000930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.036895 (E_RNA) where: Base-Base interactions energy: -386.964 where: short stacking energy: -142.058 Base-Backbone interact. energy: 0.236 local terms energy: -150.307987 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -564.735987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986961 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.001 local terms energy: -150.837014 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.375 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -560.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093114 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.001 local terms energy: -150.044815 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.480 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -492.414907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.414907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.839140 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -139.440 Base-Backbone interact. energy: 2.669 local terms energy: -127.325199 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.424 (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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -500.750432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.750432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.073448 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.152 local terms energy: -132.698709 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -481.884433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.650511 (E_RNA) where: Base-Base interactions energy: -354.882 where: short stacking energy: -129.025 Base-Backbone interact. energy: 0.185 local terms energy: -128.952963 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -339.391984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.391984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.369822 (E_RNA) where: Base-Base interactions energy: -257.957 where: short stacking energy: -88.735 Base-Backbone interact. energy: -1.493 local terms energy: -101.844445 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 19.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -592.347279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695064 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.002 local terms energy: -167.985027 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -50.847 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: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -578.693487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.693487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994724 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -165.606137 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -572.225865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562646 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.000 local terms energy: -153.628761 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.263 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -544.098313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.098313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644580 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.873 local terms energy: -144.199399 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -39.861 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -554.831846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052289 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.048 local terms energy: -138.695108 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -45.959 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -539.064375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.064375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438587 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.001 local terms energy: -136.373830 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.010 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: 254 Temperature: 1.200000 Total energy: -495.656933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.656933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832024 (E_RNA) where: Base-Base interactions energy: -355.777 where: short stacking energy: -132.307 Base-Backbone interact. energy: 0.040 local terms energy: -142.095053 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -481.765342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.765342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.527865 (E_RNA) where: Base-Base interactions energy: -351.625 where: short stacking energy: -130.853 Base-Backbone interact. energy: -1.135 local terms energy: -129.768387 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -35.704 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -475.583222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.583222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.408350 (E_RNA) where: Base-Base interactions energy: -357.204 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.205 local terms energy: -120.998626 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -350.190131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.190131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.062225 (E_RNA) where: Base-Base interactions energy: -269.526 where: short stacking energy: -91.385 Base-Backbone interact. energy: 0.682 local terms energy: -104.454308 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 18.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -583.050501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429131 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.008 local terms energy: -158.152729 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.217 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -582.005857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347389 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.010 local terms energy: -160.116834 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.225 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: 255 Temperature: 1.000000 Total energy: -576.139098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.139098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289148 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -160.778664 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.801 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -557.855196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935057 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.128 local terms energy: -148.042628 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -539.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.236771 (E_RNA) where: Base-Base interactions energy: -388.201 where: short stacking energy: -140.682 Base-Backbone interact. energy: 0.339 local terms energy: -152.374836 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -532.212855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.212855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.292475 (E_RNA) where: Base-Base interactions energy: -383.446 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.000 local terms energy: -149.846154 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -496.222347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.406524 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -127.292 Base-Backbone interact. energy: -1.255 local terms energy: -137.040818 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -507.874901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159703 (E_RNA) where: Base-Base interactions energy: -364.104 where: short stacking energy: -136.472 Base-Backbone interact. energy: 0.234 local terms energy: -146.289284 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -471.222567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.222567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.656242 (E_RNA) where: Base-Base interactions energy: -347.398 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.245 local terms energy: -126.013681 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -328.446504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.148464 (E_RNA) where: Base-Base interactions energy: -238.761 where: short stacking energy: -90.249 Base-Backbone interact. energy: 0.084 local terms energy: -104.583601 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 14.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -587.253157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.253157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.565734 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.007 local terms energy: -165.921773 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -591.464185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681916 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.001 local terms energy: -161.728411 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -574.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050178 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.001 local terms energy: -161.375143 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -572.012850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255110 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.000 local terms energy: -165.665985 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -539.028481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.028481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829906 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.002 local terms energy: -141.651664 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.036 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -523.381446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.381446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.814270 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -149.965 Base-Backbone interact. energy: 4.625 local terms energy: -134.679766 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -41.549 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -512.794909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928602 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.327 local terms energy: -136.128302 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -38.320 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -492.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.206779 (E_RNA) where: Base-Base interactions energy: -359.594 where: short stacking energy: -138.613 Base-Backbone interact. energy: 0.146 local terms energy: -136.758828 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -494.433258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.433258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.958751 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.134 local terms energy: -121.997516 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -321.445584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.445584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.396938 (E_RNA) where: Base-Base interactions energy: -235.478 where: short stacking energy: -92.648 Base-Backbone interact. energy: -2.082 local terms energy: -108.144362 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 22.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -587.070687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.070687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310672 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.002 local terms energy: -159.646564 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -580.108395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372249 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.143 local terms energy: -168.760798 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -574.492181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858665 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.001 local terms energy: -156.209818 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -563.893781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.893781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.302836 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.156 local terms energy: -151.784896 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -557.673347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.673347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906457 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.001 local terms energy: -148.236434 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.369 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -529.106341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.106341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609987 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.945 local terms energy: -134.572130 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -514.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.018121 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -140.785 Base-Backbone interact. energy: 1.448 local terms energy: -129.150388 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.836 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -497.094797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.094797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994728 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -130.577 Base-Backbone interact. energy: 5.211 local terms energy: -141.022010 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -495.484634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.484634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.666639 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -120.151 Base-Backbone interact. energy: -0.249 local terms energy: -132.337067 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -41.913 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -343.915384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.915384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.022602 (E_RNA) where: Base-Base interactions energy: -246.175 where: short stacking energy: -92.553 Base-Backbone interact. energy: -0.094 local terms energy: -112.753566 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 15.107 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -591.860694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.860694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089350 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.037 local terms energy: -153.978333 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.469 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -581.522818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.940647 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.001 local terms energy: -162.690758 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -572.691657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816102 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.008 local terms energy: -149.615287 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -572.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261651 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.001 local terms energy: -157.709178 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -49.597 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: 258 Temperature: 1.100000 Total energy: -548.284766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000367 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -144.678 Base-Backbone interact. energy: 0.054 local terms energy: -150.039162 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -549.958824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.380409 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.003 local terms energy: -136.380838 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -501.250691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.125471 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.829 local terms energy: -130.109915 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -482.197069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.197069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570055 (E_RNA) where: Base-Base interactions energy: -363.043 where: short stacking energy: -132.102 Base-Backbone interact. energy: -0.052 local terms energy: -122.474964 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -37.611 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -492.845851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.845851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.862442 (E_RNA) where: Base-Base interactions energy: -344.566 where: short stacking energy: -132.132 Base-Backbone interact. energy: 0.287 local terms energy: -149.583334 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -41.447 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -361.520834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.520834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.034729 (E_RNA) where: Base-Base interactions energy: -266.464 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.849 local terms energy: -110.721018 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 16.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -589.702271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.702271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067950 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.293 local terms energy: -166.497557 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -50.452 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -588.947157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283867 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.006 local terms energy: -158.209355 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -567.932156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100294 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.048 local terms energy: -150.973706 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -575.906683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954984 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.052 local terms energy: -154.073935 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.821 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -538.640757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449391 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -144.021 Base-Backbone interact. energy: 0.359 local terms energy: -151.688679 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -509.931725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.931725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.439753 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.910 local terms energy: -124.554167 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -548.914950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.107768 (E_RNA) where: Base-Base interactions energy: -399.002 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.007 local terms energy: -150.205080 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -495.514359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924487 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -130.434 Base-Backbone interact. energy: -0.487 local terms energy: -132.152114 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -495.092243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.958556 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -138.701 Base-Backbone interact. energy: 2.133 local terms energy: -122.058537 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -373.472026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.472026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.633074 (E_RNA) where: Base-Base interactions energy: -276.351 where: short stacking energy: -91.394 Base-Backbone interact. energy: 5.880 local terms energy: -110.162012 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -594.290255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.290255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594825 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.000 local terms energy: -159.090340 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.347 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -582.486514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543607 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.001 local terms energy: -155.346603 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -573.818820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179536 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.004 local terms energy: -154.964600 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -567.895706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252252 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.584 local terms energy: -154.861938 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.399 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -522.988300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441134 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -135.739 Base-Backbone interact. energy: 0.149 local terms energy: -143.325124 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -511.249769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.410941 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -142.392 Base-Backbone interact. energy: 0.753 local terms energy: -121.229909 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -34.943 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -538.077468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432427 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.002 local terms energy: -131.060720 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -494.862773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.276546 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -134.195 Base-Backbone interact. energy: 1.025 local terms energy: -132.785258 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -475.232536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.232536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.475604 (E_RNA) where: Base-Base interactions energy: -344.488 where: short stacking energy: -130.288 Base-Backbone interact. energy: 0.468 local terms energy: -134.455172 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -362.322806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.322806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.720536 (E_RNA) where: Base-Base interactions energy: -272.240 where: short stacking energy: -95.136 Base-Backbone interact. energy: 0.099 local terms energy: -102.579770 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 12.398 (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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -591.472278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693926 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.588 local terms energy: -166.065188 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -586.300444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828610 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.001 local terms energy: -164.057412 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -569.429617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.466798 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.044055 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.788 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -557.904177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964005 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.043 local terms energy: -157.162943 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.293 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -525.528846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.420049 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -139.706 Base-Backbone interact. energy: 1.130 local terms energy: -142.537065 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -41.205 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -549.661176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.661176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486392 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.072 local terms energy: -143.914834 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -518.210314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.210314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598965 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -136.434 Base-Backbone interact. energy: 0.484 local terms energy: -136.275662 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -467.818867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.818867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.006643 (E_RNA) where: Base-Base interactions energy: -342.857 where: short stacking energy: -123.334 Base-Backbone interact. energy: 1.510 local terms energy: -128.659645 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 2.188 (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: 261 Temperature: 1.300000 Total energy: -475.598695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.598695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.978618 (E_RNA) where: Base-Base interactions energy: -354.610 where: short stacking energy: -126.251 Base-Backbone interact. energy: -0.378 local terms energy: -121.991029 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -371.665684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.665684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.073757 (E_RNA) where: Base-Base interactions energy: -276.390 where: short stacking energy: -95.765 Base-Backbone interact. energy: -0.752 local terms energy: -107.931709 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 13.408 (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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -592.522046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.580233 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.013 local terms energy: -168.012076 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -52.924 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -578.236697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.236697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667890 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.001 local terms energy: -158.006787 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -49.602 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: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -582.107146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592482 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.006 local terms energy: -162.408807 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -560.142361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.142361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.715398 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.004 local terms energy: -148.827893 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -49.218 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -557.730087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.730087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.069879 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.052 local terms energy: -150.977973 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -517.038487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.724299 (E_RNA) where: Base-Base interactions energy: -376.197 where: short stacking energy: -142.726 Base-Backbone interact. energy: 4.792 local terms energy: -147.319206 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -42.502 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -519.795677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.520451 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -141.380 Base-Backbone interact. energy: -0.404 local terms energy: -127.253311 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -457.697312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.697312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646288 (E_RNA) where: Base-Base interactions energy: -338.637 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.411 local terms energy: -122.597887 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -472.749761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.749761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386176 (E_RNA) where: Base-Base interactions energy: -360.451 where: short stacking energy: -135.484 Base-Backbone interact. energy: -1.020 local terms energy: -111.914416 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -352.270231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.270231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.199253 (E_RNA) where: Base-Base interactions energy: -266.252 where: short stacking energy: -101.426 Base-Backbone interact. energy: 1.477 local terms energy: -109.424294 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 21.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -590.104515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335304 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.006 local terms energy: -167.101455 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -49.137 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: 263 Temperature: 0.950000 Total energy: -598.697772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740983 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.002 local terms energy: -162.466390 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.910 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -576.756750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.756750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149764 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.086 local terms energy: -159.822881 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -577.235307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471497 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.216 local terms energy: -159.745821 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.579 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -537.180995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.180995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.445211 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.002 local terms energy: -143.408568 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -46.266 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -524.222932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.222932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166251 (E_RNA) where: Base-Base interactions energy: -393.417 where: short stacking energy: -150.445 Base-Backbone interact. energy: -1.247 local terms energy: -130.502443 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -512.493044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.493044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.059231 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -144.779 Base-Backbone interact. energy: 3.125 local terms energy: -130.315842 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -492.474362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.474362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.906624 (E_RNA) where: Base-Base interactions energy: -366.671 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.319 local terms energy: -125.915734 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -39.829 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -469.551926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.551926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.612886 (E_RNA) where: Base-Base interactions energy: -350.607 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.089 local terms energy: -120.917002 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -35.364 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -340.818315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.818315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.348122 (E_RNA) where: Base-Base interactions energy: -249.038 where: short stacking energy: -85.419 Base-Backbone interact. energy: -1.658 local terms energy: -102.651848 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -590.033991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197840 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.039 local terms energy: -167.008590 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -582.482206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689380 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -163.183 Base-Backbone interact. energy: 0.118 local terms energy: -161.561847 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.268 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -574.496871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991593 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.002 local terms energy: -157.866103 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -564.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371834 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.003 local terms energy: -150.981174 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -556.200119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531056 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.001 local terms energy: -146.800016 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -521.879584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.879584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.438751 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -136.119 Base-Backbone interact. energy: -1.484 local terms energy: -150.384657 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -511.925473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.925473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.999302 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -135.923 Base-Backbone interact. energy: -1.398 local terms energy: -131.080865 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -39.081 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: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -487.833491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.833491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.934642 (E_RNA) where: Base-Base interactions energy: -366.156 where: short stacking energy: -138.015 Base-Backbone interact. energy: 3.418 local terms energy: -127.196363 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.343 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -464.217920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.628808 (E_RNA) where: Base-Base interactions energy: -338.853 where: short stacking energy: -126.998 Base-Backbone interact. energy: 1.172 local terms energy: -129.948193 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -360.122289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.122289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076389 (E_RNA) where: Base-Base interactions energy: -271.227 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.190 local terms energy: -101.659879 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 12.954 (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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -591.687241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952073 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.002 local terms energy: -166.041041 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -590.855461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033222 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.000 local terms energy: -163.666930 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -575.038187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086329 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.002 local terms energy: -155.672481 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -47.793 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -561.033400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.312874 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.001 local terms energy: -161.456757 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -570.451060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236007 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.656 local terms energy: -160.468927 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -520.185295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.185295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.823045 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -137.499 Base-Backbone interact. energy: 1.011 local terms energy: -142.964512 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -502.176986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.176986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.498713 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -138.451 Base-Backbone interact. energy: 0.925 local terms energy: -117.495662 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -38.328 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -496.848180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.848180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.560345 (E_RNA) where: Base-Base interactions energy: -367.370 where: short stacking energy: -135.673 Base-Backbone interact. energy: 0.697 local terms energy: -130.886801 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -482.424150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.424150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.366672 (E_RNA) where: Base-Base interactions energy: -353.421 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.115 local terms energy: -130.830328 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -335.273954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.273954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.912752 (E_RNA) where: Base-Base interactions energy: -235.431 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.543 local terms energy: -114.938841 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 15.639 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -584.561969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.129688 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.004 local terms energy: -163.985439 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -587.681616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137434 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.002 local terms energy: -168.114549 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -581.048957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.048957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085397 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.058 local terms energy: -156.223177 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -576.216519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520600 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.165 local terms energy: -159.689309 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.304 (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: 266 Temperature: 1.100000 Total energy: -562.234717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.718270 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -159.250 Base-Backbone interact. energy: 0.242 local terms energy: -158.332757 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -513.839403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.839403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.514628 (E_RNA) where: Base-Base interactions energy: -370.886 where: short stacking energy: -135.179 Base-Backbone interact. energy: -0.860 local terms energy: -142.768435 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -482.504518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.278410 (E_RNA) where: Base-Base interactions energy: -352.253 where: short stacking energy: -120.929 Base-Backbone interact. energy: -1.123 local terms energy: -131.901466 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -498.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.889621 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.706 local terms energy: -135.536570 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -472.519906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.519906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.856969 (E_RNA) where: Base-Base interactions energy: -349.558 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.320 local terms energy: -123.978225 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -33.789 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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -326.308226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226231 (E_RNA) where: Base-Base interactions energy: -242.105 where: short stacking energy: -91.899 Base-Backbone interact. energy: -1.903 local terms energy: -103.218505 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 20.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -597.248878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.248878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329324 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.003 local terms energy: -172.512784 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -581.208943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433516 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.036 local terms energy: -159.888079 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -575.058684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320039 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.001 local terms energy: -152.562902 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -567.942786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.942786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152365 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.004 local terms energy: -150.475706 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.626 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -562.885274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194541 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.009 local terms energy: -151.612744 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.935 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: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -524.740371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.867131 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.230 local terms energy: -143.229955 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -506.982156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.982156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.916610 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -135.038 Base-Backbone interact. energy: 2.102 local terms energy: -138.359813 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -38.128 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -497.064979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.064979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.004391 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.551 local terms energy: -139.756799 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.939 (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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -488.743195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.743195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.626312 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -131.613 Base-Backbone interact. energy: 3.298 local terms energy: -127.276544 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -332.588010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.588010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.402270 (E_RNA) where: Base-Base interactions energy: -252.909 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.398 local terms energy: -95.095913 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -3.443 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 15.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -597.920667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.920667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113972 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.044 local terms energy: -173.078247 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -52.767 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -586.553396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821109 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.042 local terms energy: -158.871089 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.573 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: 268 Temperature: 1.000000 Total energy: -586.463130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.463130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628089 (E_RNA) where: Base-Base interactions energy: -420.621 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.001 local terms energy: -166.005896 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -562.980250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331786 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.003 local terms energy: -148.007784 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -563.757253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.757253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914854 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.002 local terms energy: -158.120061 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -523.328560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113606 (E_RNA) where: Base-Base interactions energy: -384.506 where: short stacking energy: -141.720 Base-Backbone interact. energy: 1.391 local terms energy: -140.998804 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -492.811878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.811878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867451 (E_RNA) where: Base-Base interactions energy: -366.843 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.608 local terms energy: -131.416716 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -485.736467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.107796 (E_RNA) where: Base-Base interactions energy: -367.297 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.106 local terms energy: -119.705351 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -462.224125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.224125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.766400 (E_RNA) where: Base-Base interactions energy: -351.935 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.402 local terms energy: -112.429936 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -32.543 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -341.803263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.803263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.013732 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.670 local terms energy: -96.377517 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 11.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -594.944922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096209 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.004 local terms energy: -167.831715 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -586.911306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.393971 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.042 local terms energy: -160.795245 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -581.722378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.459161 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.846429 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -569.982136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.982136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158786 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.137 local terms energy: -154.312963 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -555.333096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631619 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.015 local terms energy: -147.345077 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.494 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -521.553224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.553224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.155725 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -143.675 Base-Backbone interact. energy: 0.869 local terms energy: -141.552155 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -490.763815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.763815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.453739 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.262 local terms energy: -119.269391 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -505.100542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.100542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.713216 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -139.317 Base-Backbone interact. energy: 2.025 local terms energy: -130.465088 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -488.141272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.141272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.527195 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -134.077 Base-Backbone interact. energy: 0.223 local terms energy: -116.748249 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -37.860 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -360.247029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.247029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.538624 (E_RNA) where: Base-Base interactions energy: -268.263 where: short stacking energy: -102.764 Base-Backbone interact. energy: -0.420 local terms energy: -110.855672 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 19.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -593.127111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.314290 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.004 local terms energy: -165.827279 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.449 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: 270 Temperature: 0.950000 Total energy: -595.483327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712984 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.163 local terms energy: -174.559056 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -52.838 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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -577.440389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.440389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.531885 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.290 local terms energy: -164.851297 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -567.809003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.809003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.091950 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.628 local terms energy: -163.834382 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -561.362503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581990 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.124 local terms energy: -150.160260 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.062 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -520.547474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.844591 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.362 local terms energy: -131.820768 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -521.459671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.459671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781566 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -140.549 Base-Backbone interact. energy: 1.557 local terms energy: -132.799103 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -523.541822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.541822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010842 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -139.676 Base-Backbone interact. energy: 0.389 local terms energy: -136.581107 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -36.891 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -494.266939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.266939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894189 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -144.181 Base-Backbone interact. energy: 1.441 local terms energy: -116.913304 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -39.626 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -366.543989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.543989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.731464 (E_RNA) where: Base-Base interactions energy: -285.954 where: short stacking energy: -108.529 Base-Backbone interact. energy: 0.558 local terms energy: -90.335400 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 9.187 (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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -593.347527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.644341 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.002 local terms energy: -162.908760 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -584.706352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931094 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.001 local terms energy: -164.266300 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.470 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: 271 Temperature: 1.000000 Total energy: -586.469249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885249 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.007 local terms energy: -162.775796 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -571.613858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974653 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.043 local terms energy: -147.113447 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -560.021167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.386205 (E_RNA) where: Base-Base interactions energy: -403.702 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.005 local terms energy: -157.829964 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -517.871760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.871760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.394009 (E_RNA) where: Base-Base interactions energy: -367.219 where: short stacking energy: -128.750 Base-Backbone interact. energy: 0.505 local terms energy: -152.056091 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -509.791837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.821551 (E_RNA) where: Base-Base interactions energy: -375.753 where: short stacking energy: -143.688 Base-Backbone interact. energy: 0.591 local terms energy: -136.659773 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 2.030 (S_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: -485.139891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.139891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.864208 (E_RNA) where: Base-Base interactions energy: -362.751 where: short stacking energy: -136.125 Base-Backbone interact. energy: -0.585 local terms energy: -123.527930 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -490.105426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.105426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.468912 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.018 local terms energy: -123.616783 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -349.472888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.472888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.197149 (E_RNA) where: Base-Base interactions energy: -253.825 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.444 local terms energy: -112.927924 where: bonds (distance) C4'-P energy: -7.713 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 17.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -585.516658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925441 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.001 local terms energy: -164.776733 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -587.777609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837239 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.004 local terms energy: -154.498786 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.007 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -578.401669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576583 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.001 local terms energy: -161.985845 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -566.826758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.281047 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.045 local terms energy: -150.330601 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -49.914 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -561.878001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009056 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.001 local terms energy: -148.582666 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.988 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -526.743772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.258084 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.353 local terms energy: -129.848272 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -486.484383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.484383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689216 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -132.702 Base-Backbone interact. energy: 0.516 local terms energy: -116.672879 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -36.221 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -498.547643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.547643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.844070 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -123.347 Base-Backbone interact. energy: 2.943 local terms energy: -133.498041 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -483.085958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.085958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.250818 (E_RNA) where: Base-Base interactions energy: -359.507 where: short stacking energy: -128.057 Base-Backbone interact. energy: 2.895 local terms energy: -127.638182 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -37.696 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -306.351750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.351750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.814958 (E_RNA) where: Base-Base interactions energy: -224.481 where: short stacking energy: -82.768 Base-Backbone interact. energy: 3.020 local terms energy: -101.354171 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 16.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -586.849159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.849159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299371 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.002 local terms energy: -160.645296 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -585.937808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.937808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135832 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.122272 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.371 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -585.268662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.268662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444205 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.007 local terms energy: -162.688593 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -572.230509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537884 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.042 local terms energy: -155.873302 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -566.881361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388062 (E_RNA) where: Base-Base interactions energy: -410.380 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.007261 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -47.930 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -526.054755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.054755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.099173 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -143.076 Base-Backbone interact. energy: 0.131 local terms energy: -142.289743 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -495.751796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.751796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360152 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.377 local terms energy: -126.499158 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -492.867429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.867429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.607812 (E_RNA) where: Base-Base interactions energy: -366.291 where: short stacking energy: -139.368 Base-Backbone interact. energy: 0.584 local terms energy: -128.900226 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -481.578322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.578322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.847930 (E_RNA) where: Base-Base interactions energy: -352.036 where: short stacking energy: -128.867 Base-Backbone interact. energy: -1.429 local terms energy: -130.382270 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -38.925 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -322.142462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.142462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.852093 (E_RNA) where: Base-Base interactions energy: -232.629 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.747 local terms energy: -99.476403 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -599.226307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575091 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.001 local terms energy: -170.711185 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.349 (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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -581.999981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080201 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -157.499666 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -47.100 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -581.051438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.051438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240455 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.361 local terms energy: -156.784372 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -569.428361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.664170 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.576 local terms energy: -151.020537 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -51.890 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -573.513241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833486 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.001 local terms energy: -157.434298 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -514.446478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.446478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.077192 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -139.945 Base-Backbone interact. energy: 2.483 local terms energy: -122.222211 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -38.154 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: 274 Temperature: 1.200000 Total energy: -511.260580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.260580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.812566 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.652 local terms energy: -133.029946 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -36.715 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -493.875120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.875120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.453557 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -124.359 Base-Backbone interact. energy: -1.023 local terms energy: -134.246787 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -374.016281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.016281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.110464 (E_RNA) where: Base-Base interactions energy: -278.996 where: short stacking energy: -98.031 Base-Backbone interact. energy: 1.402 local terms energy: -105.517303 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -460.874775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.874775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.405448 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.096 local terms energy: -127.691607 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -595.739833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140665 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.001 local terms energy: -172.544295 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -582.413982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.413982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681138 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.003 local terms energy: -159.185219 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.807 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -570.569599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211777 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.126 local terms energy: -153.027656 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.642 (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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -570.398322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681031 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.004 local terms energy: -152.194328 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.190 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: 275 Temperature: 1.100000 Total energy: -567.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.923107 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.003 local terms energy: -160.817742 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -513.864373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.864373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233269 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.379 local terms energy: -138.226624 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -513.671815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.671815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.698298 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -138.716 Base-Backbone interact. energy: -1.137 local terms energy: -143.097896 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.631 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -485.744127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.744127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.052289 (E_RNA) where: Base-Base interactions energy: -357.564 where: short stacking energy: -128.686 Base-Backbone interact. energy: -0.480 local terms energy: -129.008218 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.993 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -390.112970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.112970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.201549 (E_RNA) where: Base-Base interactions energy: -286.531 where: short stacking energy: -95.888 Base-Backbone interact. energy: 0.079 local terms energy: -110.750297 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -25.935 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -457.753222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.753222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.740196 (E_RNA) where: Base-Base interactions energy: -340.709 where: short stacking energy: -129.680 Base-Backbone interact. energy: 0.474 local terms energy: -124.505737 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -592.239345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.631947 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.214 local terms energy: -165.593478 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -588.978398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.978398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026774 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.001 local terms energy: -165.391375 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -50.743 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -579.403688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775766 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.001 local terms energy: -159.962960 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -571.104583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316007 (E_RNA) where: Base-Base interactions energy: -418.638 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.007 local terms energy: -153.085719 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -577.425098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879309 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.000 local terms energy: -163.550319 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -505.352220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.352220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.345481 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -131.772 Base-Backbone interact. energy: -1.545 local terms energy: -126.555854 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -489.052715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.052715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491663 (E_RNA) where: Base-Base interactions energy: -367.892 where: short stacking energy: -136.681 Base-Backbone interact. energy: -1.287 local terms energy: -121.312877 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -501.606534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.606534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.933551 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.831 local terms energy: -126.031525 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -485.404176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.404176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.267660 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -122.700 Base-Backbone interact. energy: -0.344 local terms energy: -126.062095 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -36.314 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -358.403953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.403953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.951428 (E_RNA) where: Base-Base interactions energy: -261.029 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.391 local terms energy: -110.530963 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 13.547 (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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -592.051314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283085 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.166 local terms energy: -165.632934 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -51.688 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -587.293679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.293679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546495 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.001 local terms energy: -166.689403 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.627 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -571.364022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.364022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965971 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.001 local terms energy: -157.259687 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -568.675872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.091832 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.000 local terms energy: -159.529414 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.867 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -571.589718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843786 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.159 local terms energy: -148.990406 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -494.015934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.015934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.920914 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.220 local terms energy: -128.384608 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -36.354 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -506.047355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.047355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.603842 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -135.568 Base-Backbone interact. energy: 2.591 local terms energy: -137.214164 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -39.572 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -494.549065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.260825 (E_RNA) where: Base-Base interactions energy: -368.187 where: short stacking energy: -138.068 Base-Backbone interact. energy: 1.939 local terms energy: -129.012645 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -479.750978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.750978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.639418 (E_RNA) where: Base-Base interactions energy: -351.285 where: short stacking energy: -129.635 Base-Backbone interact. energy: 0.811 local terms energy: -132.508714 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -406.186725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.186725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.751303 (E_RNA) where: Base-Base interactions energy: -308.280 where: short stacking energy: -112.655 Base-Backbone interact. energy: 1.629 local terms energy: -108.099527 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -598.348336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505341 (E_RNA) where: Base-Base interactions energy: -424.143 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.003 local terms energy: -174.358674 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -584.856083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039859 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.001 local terms energy: -163.228183 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -571.779204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.967744 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.156 local terms energy: -159.559190 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -573.735700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006601 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.000 local terms energy: -160.363197 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.588 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -524.223418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.223418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.211921 (E_RNA) where: Base-Base interactions energy: -379.217 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.625 local terms energy: -145.370000 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -38.819 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -560.522530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717835 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.000 local terms energy: -143.925092 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -48.770 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -474.946748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.946748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.642282 (E_RNA) where: Base-Base interactions energy: -342.872 where: short stacking energy: -134.740 Base-Backbone interact. energy: -0.971 local terms energy: -133.799240 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -487.573488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.573488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.610786 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -128.845 Base-Backbone interact. energy: 0.371 local terms energy: -126.307347 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -491.510793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.510793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955653 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.497 local terms energy: -137.278959 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -399.056386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.056386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.885075 (E_RNA) where: Base-Base interactions energy: -301.214 where: short stacking energy: -99.756 Base-Backbone interact. energy: -0.316 local terms energy: -103.355934 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -585.150567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344868 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.001 local terms energy: -165.995505 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -579.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683509 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.005 local terms energy: -159.054324 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.033 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -577.574127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025489 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.041 local terms energy: -159.810899 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -570.840213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075442 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.003 local terms energy: -162.270482 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -524.661855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.930689 (E_RNA) where: Base-Base interactions energy: -393.016 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.069 local terms energy: -131.846444 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -561.830207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.830207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386712 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.128 local terms energy: -156.707549 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -494.655714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.655714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.712711 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -137.386 Base-Backbone interact. energy: 0.247 local terms energy: -125.784217 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -493.479350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.479350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721091 (E_RNA) where: Base-Base interactions energy: -365.945 where: short stacking energy: -129.293 Base-Backbone interact. energy: 1.143 local terms energy: -128.919479 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -37.827 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: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -462.318774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.808816 (E_RNA) where: Base-Base interactions energy: -335.285 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.617 local terms energy: -130.558806 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -389.166018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.166018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.841355 (E_RNA) where: Base-Base interactions energy: -282.878 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.289 local terms energy: -116.674101 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -589.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481349 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.127 local terms energy: -168.373716 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.988 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: 280 Temperature: 0.950000 Total energy: -574.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244069 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.015 local terms energy: -154.091555 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -586.306303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.306303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440680 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.002 local terms energy: -168.923335 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -573.974356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.974356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.159600 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.002 local terms energy: -154.114196 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -568.099842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270443 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.000 local terms energy: -151.269147 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -50.260 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -512.672450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451228 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -135.538 Base-Backbone interact. energy: 0.883 local terms energy: -144.386449 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -500.567638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155106 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -145.640 Base-Backbone interact. energy: -2.986 local terms energy: -125.944589 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -513.765786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.765786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.348770 (E_RNA) where: Base-Base interactions energy: -377.749 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.561 local terms energy: -136.038482 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -419.104082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.104082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.572688 (E_RNA) where: Base-Base interactions energy: -311.821 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.309 local terms energy: -112.443126 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -427.548048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.548048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.620936 (E_RNA) where: Base-Base interactions energy: -316.536 where: short stacking energy: -119.756 Base-Backbone interact. energy: 0.477 local terms energy: -121.343548 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -587.874813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.153219 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.001 local terms energy: -162.352702 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -50.183 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: 281 Temperature: 0.950000 Total energy: -588.901873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019308 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -164.163566 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -576.289664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.385621 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.002 local terms energy: -164.294068 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.775 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -568.299939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769470 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.002 local terms energy: -155.429895 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.745 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: 281 Temperature: 1.100000 Total energy: -569.686092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825287 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.003 local terms energy: -161.980082 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -506.780098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.780098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.834957 (E_RNA) where: Base-Base interactions energy: -371.014 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.604 local terms energy: -136.216462 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -484.756362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.756362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.927383 (E_RNA) where: Base-Base interactions energy: -358.340 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.001 local terms energy: -128.586458 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -508.837198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.837198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.047969 (E_RNA) where: Base-Base interactions energy: -381.657 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.624 local terms energy: -127.766742 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -387.666531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.666531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.867517 (E_RNA) where: Base-Base interactions energy: -288.006 where: short stacking energy: -105.728 Base-Backbone interact. energy: 3.156 local terms energy: -116.017050 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 13.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -456.346286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.346286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.939343 (E_RNA) where: Base-Base interactions energy: -345.955 where: short stacking energy: -122.796 Base-Backbone interact. energy: 4.757 local terms energy: -119.741296 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -591.205968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445693 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.000 local terms energy: -166.931062 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -577.559327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743083 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.002 local terms energy: -159.310312 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -566.165277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.165277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304126 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.002 local terms energy: -148.511293 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.672 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -567.121185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237655 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.577 local terms energy: -140.421623 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.134 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -561.200099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702266 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.002 local terms energy: -155.894899 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -506.190626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.190626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.239974 (E_RNA) where: Base-Base interactions energy: -384.509 where: short stacking energy: -141.724 Base-Backbone interact. energy: 0.676 local terms energy: -129.407362 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 7.049 (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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -514.912666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.798053 (E_RNA) where: Base-Base interactions energy: -374.317 where: short stacking energy: -131.559 Base-Backbone interact. energy: -1.744 local terms energy: -140.737896 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -490.718799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.718799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805697 (E_RNA) where: Base-Base interactions energy: -352.759 where: short stacking energy: -135.055 Base-Backbone interact. energy: 0.000 local terms energy: -141.046523 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -38.420 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: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -493.049608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.049608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.156447 (E_RNA) where: Base-Base interactions energy: -366.133 where: short stacking energy: -135.686 Base-Backbone interact. energy: -2.040 local terms energy: -128.983220 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -40.293 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -375.631064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.631064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.557261 (E_RNA) where: Base-Base interactions energy: -272.923 where: short stacking energy: -96.984 Base-Backbone interact. energy: -1.217 local terms energy: -109.417440 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 7.926 (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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -594.014933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303652 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.002 local terms energy: -168.679237 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -573.047466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.047466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265459 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.023 local terms energy: -155.189010 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -581.788763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089062 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.005 local terms energy: -158.292042 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.409 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -577.597929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758251 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.002 local terms energy: -158.266137 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -566.194782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316493 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.001 local terms energy: -146.228358 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -514.120402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.120402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.366072 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -137.541 Base-Backbone interact. energy: 0.986 local terms energy: -146.635187 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -497.506966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.506966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950996 (E_RNA) where: Base-Base interactions energy: -360.958 where: short stacking energy: -132.381 Base-Backbone interact. energy: -1.266 local terms energy: -136.727306 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -504.123257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.598298 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.556 local terms energy: -126.060110 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -39.350 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -487.215703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.215703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005331 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -135.585 Base-Backbone interact. energy: -0.945 local terms energy: -113.436554 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -369.230097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.230097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.402384 (E_RNA) where: Base-Base interactions energy: -288.070 where: short stacking energy: -105.841 Base-Backbone interact. energy: 0.844 local terms energy: -96.176019 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 14.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -598.223764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.613548 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.017 local terms energy: -166.426251 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.147 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -585.974761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.974761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224330 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.001 local terms energy: -163.016487 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -579.445882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883252 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.005 local terms energy: -165.500822 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.744 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -570.271195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412917 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.042 local terms energy: -151.466372 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -46.491 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: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -560.745048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449181 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.001 local terms energy: -150.600264 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.016 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -520.825242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.825242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663764 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.802 local terms energy: -143.873778 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -42.279 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: 284 Temperature: 1.200000 Total energy: -523.974104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.974104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.790311 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.275 local terms energy: -131.631241 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -487.855651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.855651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535297 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -131.611 Base-Backbone interact. energy: 1.500 local terms energy: -118.137527 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -509.883954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.883954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.335462 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -137.629 Base-Backbone interact. energy: 0.808 local terms energy: -119.455212 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -37.053 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -394.494946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.494946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.852468 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.458 local terms energy: -105.920218 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -595.750480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999172 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.001 local terms energy: -163.543759 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.632 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: 285 Temperature: 0.950000 Total energy: -586.243760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476816 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.020 local terms energy: -159.675314 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -571.867553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028431 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.002 local terms energy: -162.246216 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.581 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -566.208794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.798521 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.007 local terms energy: -158.789147 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -561.281361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.281361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.731635 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.002 local terms energy: -164.157953 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -516.266727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.266727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.528522 (E_RNA) where: Base-Base interactions energy: -381.630 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.366 local terms energy: -135.532639 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -500.819008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.819008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.515377 (E_RNA) where: Base-Base interactions energy: -359.566 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.035 local terms energy: -143.914506 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -506.978076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.905928 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -135.556 Base-Backbone interact. energy: 2.731 local terms energy: -143.079275 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -486.820698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.820698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448019 (E_RNA) where: Base-Base interactions energy: -367.352 where: short stacking energy: -137.205 Base-Backbone interact. energy: 0.296 local terms energy: -120.391523 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -36.667 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -381.026802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.026802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429017 (E_RNA) where: Base-Base interactions energy: -278.141 where: short stacking energy: -103.610 Base-Backbone interact. energy: -1.014 local terms energy: -116.274228 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 14.402 (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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -586.498513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064462 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.118 local terms energy: -158.046913 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -589.045571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.045571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160852 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.003 local terms energy: -171.434325 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -583.834742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240027 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.003 local terms energy: -160.603670 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -563.317992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.525239 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.001 local terms energy: -152.507467 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -560.166794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560830 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.003 local terms energy: -153.623356 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -520.837969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.837969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.021328 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.918 local terms energy: -131.646074 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -38.750 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -505.737331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.337695 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -141.561 Base-Backbone interact. energy: 0.696 local terms energy: -134.981526 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -38.971 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -486.738460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.738460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.227729 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -124.151 Base-Backbone interact. energy: -0.737 local terms energy: -133.246047 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -477.048511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.048511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865918 (E_RNA) where: Base-Base interactions energy: -357.363 where: short stacking energy: -129.267 Base-Backbone interact. energy: 2.682 local terms energy: -125.184648 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -390.918753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.918753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.974675 (E_RNA) where: Base-Base interactions energy: -290.259 where: short stacking energy: -92.986 Base-Backbone interact. energy: -1.117 local terms energy: -108.598562 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -584.596867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121651 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.012 local terms energy: -163.254691 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.477 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -586.972428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.972428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255250 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.000 local terms energy: -167.397568 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -583.150175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.150175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530841 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.000 local terms energy: -162.563376 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -564.554348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.554348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656692 (E_RNA) where: Base-Base interactions energy: -414.686 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.001 local terms energy: -149.970054 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -565.021909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206365 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.001 local terms energy: -159.667096 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -531.762869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.762869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.006031 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -149.572 Base-Backbone interact. energy: 1.959 local terms energy: -144.602254 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -39.912 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: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -512.872603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.872603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.848064 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.130 local terms energy: -143.079966 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -485.055209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660188 (E_RNA) where: Base-Base interactions energy: -370.233 where: short stacking energy: -134.411 Base-Backbone interact. energy: 1.649 local terms energy: -120.076447 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -486.179017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.179017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.177424 (E_RNA) where: Base-Base interactions energy: -374.419 where: short stacking energy: -138.925 Base-Backbone interact. energy: 1.185 local terms energy: -114.943067 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -353.182494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.182494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.390694 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -98.229 Base-Backbone interact. energy: -0.865 local terms energy: -113.854481 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 15.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -595.022467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.022467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088942 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.003 local terms energy: -171.925540 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -575.948151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289446 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.007 local terms energy: -161.926856 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -52.491 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -594.554800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.554800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045642 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.007 local terms energy: -167.867185 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -52.087 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -568.113596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.113596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.517717 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.013 local terms energy: -155.287121 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -541.374457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.374457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.906375 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -147.351 Base-Backbone interact. energy: 3.787 local terms energy: -152.992189 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -553.046127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724569 (E_RNA) where: Base-Base interactions energy: -407.828 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.069 local terms energy: -145.827979 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.706 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -478.127643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.127643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.264879 (E_RNA) where: Base-Base interactions energy: -352.225 where: short stacking energy: -131.203 Base-Backbone interact. energy: 0.551 local terms energy: -131.591436 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -510.889380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.889380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508937 (E_RNA) where: Base-Base interactions energy: -372.934 where: short stacking energy: -136.960 Base-Backbone interact. energy: -0.122 local terms energy: -139.453064 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -368.157125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.157125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.074537 (E_RNA) where: Base-Base interactions energy: -271.516 where: short stacking energy: -103.067 Base-Backbone interact. energy: 1.192 local terms energy: -109.750509 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 11.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -481.656086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.656086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.555658 (E_RNA) where: Base-Base interactions energy: -356.446 where: short stacking energy: -126.196 Base-Backbone interact. energy: 0.399 local terms energy: -126.508786 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -37.717 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -587.909546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055803 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.006 local terms energy: -160.221422 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -584.868468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130994 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.042 local terms energy: -162.741090 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -576.851411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980471 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.010 local terms energy: -161.324448 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -549.686986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.686986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868709 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.269 local terms energy: -138.126244 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -565.436928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.436928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952689 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.001 local terms energy: -152.003932 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.689 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -557.563598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.542690 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.242 local terms energy: -144.906120 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.797 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -493.611970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.611970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.896846 (E_RNA) where: Base-Base interactions energy: -362.473 where: short stacking energy: -136.140 Base-Backbone interact. energy: 2.191 local terms energy: -136.615037 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -496.164893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.164893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.725122 (E_RNA) where: Base-Base interactions energy: -361.388 where: short stacking energy: -128.307 Base-Backbone interact. energy: -1.056 local terms energy: -135.281497 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.598 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -383.975718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.758793 (E_RNA) where: Base-Base interactions energy: -288.443 where: short stacking energy: -101.085 Base-Backbone interact. energy: 0.589 local terms energy: -110.904068 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 14.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -481.419769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.419769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.608413 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -129.608 Base-Backbone interact. energy: 0.044 local terms energy: -114.563417 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -36.180 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -593.901418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037880 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.019 local terms energy: -170.161333 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -575.922812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.922812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687244 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.019 local terms energy: -163.591990 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.552 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -554.563931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.563931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942747 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -152.249 Base-Backbone interact. energy: 0.612 local terms energy: -142.756465 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -41.090 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -562.387343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.387343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574363 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.009 local terms energy: -151.281917 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -571.322067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946448 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.172 local terms energy: -154.155892 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -554.265115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.265115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835629 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.166 local terms energy: -142.142119 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -48.959 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -505.345201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.345201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166595 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -133.848 Base-Backbone interact. energy: -1.277 local terms energy: -149.644371 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -478.780007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.780007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.769760 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -133.317 Base-Backbone interact. energy: 1.853 local terms energy: -119.687680 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -475.391510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.391510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.272776 (E_RNA) where: Base-Base interactions energy: -350.951 where: short stacking energy: -128.403 Base-Backbone interact. energy: -1.344 local terms energy: -125.978318 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -37.491 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -365.784597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.784597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.990404 (E_RNA) where: Base-Base interactions energy: -267.985 where: short stacking energy: -95.738 Base-Backbone interact. energy: 4.480 local terms energy: -112.485854 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -588.685257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041829 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.001 local terms energy: -162.349074 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -49.277 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -582.657608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427135 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.120 local terms energy: -162.980285 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -543.768869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.768869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124266 (E_RNA) where: Base-Base interactions energy: -404.851 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.481 local terms energy: -140.791912 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.847 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -572.277411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.466046 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.011 local terms energy: -148.776726 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -571.554727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.554727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706109 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.014 local terms energy: -157.014521 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -556.622695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946331 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.580 local terms energy: -136.800182 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -50.627 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: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -489.647330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.647330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.075638 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -131.741 Base-Backbone interact. energy: 5.784 local terms energy: -128.666789 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -485.490373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.490373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.373929 (E_RNA) where: Base-Base interactions energy: -366.385 where: short stacking energy: -135.205 Base-Backbone interact. energy: 0.959 local terms energy: -120.947498 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -490.838414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.838414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.448801 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.729 local terms energy: -127.998138 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -41.325 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -379.780422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.780422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.304578 (E_RNA) where: Base-Base interactions energy: -280.835 where: short stacking energy: -95.907 Base-Backbone interact. energy: -0.227 local terms energy: -111.242025 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 12.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -585.131235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.462627 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.008 local terms energy: -163.796285 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -586.548096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.548096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830640 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.042 local terms energy: -166.687337 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.146 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -570.316925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.316925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730978 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.266 local terms energy: -155.598294 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -526.951676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.951676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.485222 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.408 local terms energy: -136.874167 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -38.808 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -564.359382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156360 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -150.770 Base-Backbone interact. energy: 0.558 local terms energy: -157.379727 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -560.960308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133684 (E_RNA) where: Base-Base interactions energy: -403.144 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.001 local terms energy: -158.623456 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -478.663201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.663201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.960859 (E_RNA) where: Base-Base interactions energy: -349.535 where: short stacking energy: -133.771 Base-Backbone interact. energy: -1.147 local terms energy: -133.680626 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -480.466150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.466150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.132482 (E_RNA) where: Base-Base interactions energy: -362.691 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.204 local terms energy: -118.237036 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -488.834721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.834721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.305534 (E_RNA) where: Base-Base interactions energy: -374.660 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.384 local terms energy: -114.262016 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -375.086997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.086997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.859627 (E_RNA) where: Base-Base interactions energy: -270.636 where: short stacking energy: -88.173 Base-Backbone interact. energy: 0.189 local terms energy: -109.413267 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -576.753655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470994 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.007 local terms energy: -155.864193 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.706 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -580.708482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.708482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.992680 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.001 local terms energy: -160.001346 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -592.688508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887858 (E_RNA) where: Base-Base interactions energy: -433.905 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.043 local terms energy: -158.939796 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.972 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -569.945414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.945414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.550320 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.000 local terms energy: -158.116756 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -528.568404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.568404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.989196 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -147.209 Base-Backbone interact. energy: -1.909 local terms energy: -133.875354 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -557.344136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.344136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751789 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.002 local terms energy: -148.649908 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -504.497858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.497858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.122106 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -131.881 Base-Backbone interact. energy: -0.701 local terms energy: -142.644326 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -39.864 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -489.823652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.823652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652563 (E_RNA) where: Base-Base interactions energy: -373.487 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.903 local terms energy: -116.262744 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -40.478 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -478.577226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.577226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.077678 (E_RNA) where: Base-Base interactions energy: -347.785 where: short stacking energy: -127.621 Base-Backbone interact. energy: 1.357 local terms energy: -134.650062 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -383.455618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.507227 (E_RNA) where: Base-Base interactions energy: -295.236 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.965 local terms energy: -101.306639 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 14.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -585.975356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060404 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.003 local terms energy: -156.736453 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -583.295539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.295539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531031 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.001 local terms energy: -164.448322 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -582.445539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.445539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618469 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.004 local terms energy: -170.488858 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -576.269067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747299 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -160.441550 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.821 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: 294 Temperature: 1.100000 Total energy: -563.056868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.056868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086111 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.001 local terms energy: -146.910796 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -48.135 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -505.751920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.751920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.608748 (E_RNA) where: Base-Base interactions energy: -369.107 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.308 local terms energy: -137.193380 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -38.290 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: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -508.135413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.135413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.650466 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -139.319 Base-Backbone interact. energy: 2.179 local terms energy: -132.155920 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -37.802 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -503.453036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.453036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.775251 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -140.546 Base-Backbone interact. energy: -1.286 local terms energy: -142.936235 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -467.725543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.725543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761103 (E_RNA) where: Base-Base interactions energy: -347.756 where: short stacking energy: -123.974 Base-Backbone interact. energy: 0.121 local terms energy: -121.126801 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -364.410349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.410349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.170126 (E_RNA) where: Base-Base interactions energy: -273.043 where: short stacking energy: -99.641 Base-Backbone interact. energy: 0.799 local terms energy: -99.926298 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -584.277965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.831968 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.042 local terms energy: -163.732124 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -584.512451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675541 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.002 local terms energy: -169.760484 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -578.875598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001130 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.001 local terms energy: -158.171543 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.155 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -561.567957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772675 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.009 local terms energy: -140.812759 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -575.603888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890878 (E_RNA) where: Base-Base interactions energy: -413.020 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.002 local terms energy: -162.869301 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -513.899079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.202234 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -143.069 Base-Backbone interact. energy: 1.380 local terms energy: -125.266853 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -502.945631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.945631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.737959 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -129.257 Base-Backbone interact. energy: -0.671 local terms energy: -131.961654 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -498.704217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.704217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546861 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -136.160 Base-Backbone interact. energy: 0.113 local terms energy: -131.055887 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -483.518146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.518146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.371434 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -134.266 Base-Backbone interact. energy: 4.347 local terms energy: -127.996929 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -37.694 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -381.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.843940 (E_RNA) where: Base-Base interactions energy: -286.027 where: short stacking energy: -98.489 Base-Backbone interact. energy: 0.784 local terms energy: -107.601173 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 11.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -588.950717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390846 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.172 local terms energy: -162.316982 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.035 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: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -584.039242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289793 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.002 local terms energy: -163.930344 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -579.418967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549343 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.001 local terms energy: -152.956319 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -560.581596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896165 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.002 local terms energy: -149.348744 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -558.678988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.678988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198008 (E_RNA) where: Base-Base interactions energy: -402.523 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.609 local terms energy: -156.065165 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -49.200 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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -531.342019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.342019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.704662 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -143.940 Base-Backbone interact. energy: 0.830 local terms energy: -149.022358 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -41.068 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: 296 Temperature: 1.200000 Total energy: -495.242501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.625955 (E_RNA) where: Base-Base interactions energy: -367.605 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.844 local terms energy: -128.177288 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -495.368757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.368757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.775596 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.531 local terms energy: -130.875679 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -38.881 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -486.745983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.745983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.793824 (E_RNA) where: Base-Base interactions energy: -365.522 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.243 local terms energy: -123.029179 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -42.360 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: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -376.823380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.823380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.802735 (E_RNA) where: Base-Base interactions energy: -298.512 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.019 local terms energy: -88.271960 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -583.978367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.978367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434523 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.138 local terms energy: -159.530500 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.985 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -584.625658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713826 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.006 local terms energy: -166.306327 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -575.176676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507469 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.125 local terms energy: -157.200371 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -579.849872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259489 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.004 local terms energy: -165.469925 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -566.540019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.540019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740608 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.001 local terms energy: -150.230856 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -530.907278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.907278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.803384 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.129 local terms energy: -136.274198 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -511.126928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.126928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197051 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -141.839 Base-Backbone interact. energy: 1.030 local terms energy: -129.907565 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -491.691527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.691527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.753356 (E_RNA) where: Base-Base interactions energy: -363.477 where: short stacking energy: -134.469 Base-Backbone interact. energy: 0.092 local terms energy: -129.368065 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -38.521 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -479.310020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.310020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.053293 (E_RNA) where: Base-Base interactions energy: -357.549 where: short stacking energy: -130.937 Base-Backbone interact. energy: -2.226 local terms energy: -121.278505 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -35.438 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -401.993769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.993769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.545693 (E_RNA) where: Base-Base interactions energy: -314.061 where: short stacking energy: -102.887 Base-Backbone interact. energy: -1.551 local terms energy: -95.152283 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -589.992687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486106 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.001 local terms energy: -170.640653 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -580.908156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871459 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.017 local terms energy: -162.558718 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.744 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: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -581.695986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059394 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.002 local terms energy: -155.635247 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.621268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.621268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.134768 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.013 local terms energy: -154.694748 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.078 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: 298 Temperature: 1.100000 Total energy: -526.734763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.734763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.557756 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -141.495 Base-Backbone interact. energy: 1.549 local terms energy: -137.087599 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -561.152046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477506 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.016 local terms energy: -143.050646 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -497.112620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.112620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.421026 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -129.414 Base-Backbone interact. energy: -1.212 local terms energy: -120.737996 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -36.363 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -491.221730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.221730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.595400 (E_RNA) where: Base-Base interactions energy: -362.432 where: short stacking energy: -130.726 Base-Backbone interact. energy: 3.623 local terms energy: -133.785992 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -470.489121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.489121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.680200 (E_RNA) where: Base-Base interactions energy: -355.212 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.880 local terms energy: -118.588181 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -416.074036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.074036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.760330 (E_RNA) where: Base-Base interactions energy: -299.489 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.184 local terms energy: -121.661343 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -584.714495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834761 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.000 local terms energy: -166.421463 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -584.625254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178374 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.583767 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -584.240733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878486 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.454 local terms energy: -166.198734 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -576.946869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286151 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.006 local terms energy: -157.753179 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.343 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -525.290550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.290550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477400 (E_RNA) where: Base-Base interactions energy: -375.596 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.224 local terms energy: -150.657433 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -559.748091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.748091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351973 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.004 local terms energy: -152.771508 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.100 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -499.519189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.519189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.620635 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.363 local terms energy: -135.376293 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -501.298435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.878650 (E_RNA) where: Base-Base interactions energy: -367.878 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.380 local terms energy: -134.620967 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -37.058 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -482.333415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.333415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949774 (E_RNA) where: Base-Base interactions energy: -352.719 where: short stacking energy: -129.059 Base-Backbone interact. energy: 1.700 local terms energy: -133.931605 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -406.086971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.086971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.131075 (E_RNA) where: Base-Base interactions energy: -318.813 where: short stacking energy: -99.817 Base-Backbone interact. energy: 2.030 local terms energy: -94.347570 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -596.272370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.272370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430191 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.003 local terms energy: -165.152711 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -53.006 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -583.166152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481146 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -164.305685 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -574.559204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.559204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613837 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.001 local terms energy: -153.988076 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -572.873267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146344 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -151.453224 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.715 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -540.588212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.999917 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.042 local terms energy: -139.705253 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -514.006030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.006030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.662672 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -143.477 Base-Backbone interact. energy: 0.887 local terms energy: -128.434424 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -39.550 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -484.851656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.851656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169588 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.143 local terms energy: -126.147407 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 5.318 (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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -483.341025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.341025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.795085 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.487 local terms energy: -121.634017 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -491.624679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.624679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.068727 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.573 local terms energy: -119.270581 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -40.219 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -409.378850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.378850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.691983 (E_RNA) where: Base-Base interactions energy: -288.306 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.484 local terms energy: -126.902143 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -29.616 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -592.310783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.310783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700005 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.001 local terms energy: -166.731436 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -587.398698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661298 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.042 local terms energy: -160.198928 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -586.474908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588444 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.001 local terms energy: -167.773634 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -51.102 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -574.978610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.127405 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.006 local terms energy: -151.453766 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -559.680580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869114 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.001 local terms energy: -143.791256 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -514.939201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.939201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279440 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -135.076 Base-Backbone interact. energy: 0.295 local terms energy: -133.975116 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -493.219982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.219982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.154393 (E_RNA) where: Base-Base interactions energy: -367.999 where: short stacking energy: -136.353 Base-Backbone interact. energy: 4.225 local terms energy: -131.379910 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -489.766349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.766349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.837694 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -138.985 Base-Backbone interact. energy: -1.281 local terms energy: -132.978189 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -487.951082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.951082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.012242 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -136.115 Base-Backbone interact. energy: 2.931 local terms energy: -110.376176 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -390.257956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.257956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.424310 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -108.175 Base-Backbone interact. energy: 4.696 local terms energy: -97.570400 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -594.315151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327612 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.001 local terms energy: -171.472883 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -586.632967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257232 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.156 local terms energy: -158.492071 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.218 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -580.482670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692613 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.122 local terms energy: -169.241175 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -577.218510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438075 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.166 local terms energy: -161.276762 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -548.814553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484602 (E_RNA) where: Base-Base interactions energy: -403.638 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.001 local terms energy: -145.844865 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.439 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -509.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.481066 (E_RNA) where: Base-Base interactions energy: -379.584 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.706 local terms energy: -130.190488 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -500.927241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.927241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.572838 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -126.095 Base-Backbone interact. energy: 3.351 local terms energy: -134.181887 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -500.667148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.667148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.715044 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -140.091 Base-Backbone interact. energy: 0.581 local terms energy: -130.850775 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -483.292436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.768428 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -135.544 Base-Backbone interact. energy: 0.960 local terms energy: -129.951033 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -383.658261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.658261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.209950 (E_RNA) where: Base-Base interactions energy: -282.937 where: short stacking energy: -93.045 Base-Backbone interact. energy: 0.983 local terms energy: -105.255820 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -596.377140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474291 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.041 local terms energy: -165.286559 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -51.746 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -589.003726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153716 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.005 local terms energy: -165.475374 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -573.319109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.947585 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.001 local terms energy: -154.151142 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -561.980213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.980213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071290 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -153.088 Base-Backbone interact. energy: 0.400 local terms energy: -152.417335 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.539 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -569.851542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.851542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184007 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.004 local terms energy: -154.662243 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -520.028485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.028485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.831956 (E_RNA) where: Base-Base interactions energy: -385.895 where: short stacking energy: -138.175 Base-Backbone interact. energy: -1.006 local terms energy: -136.931092 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -488.305952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.672476 (E_RNA) where: Base-Base interactions energy: -363.224 where: short stacking energy: -134.684 Base-Backbone interact. energy: 0.549 local terms energy: -126.997422 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -511.598793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.598793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402485 (E_RNA) where: Base-Base interactions energy: -369.401 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.727 local terms energy: -143.274218 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -40.466 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -474.681455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.681455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.812775 (E_RNA) where: Base-Base interactions energy: -352.220 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.728 local terms energy: -123.864927 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -406.873232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.873232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.899890 (E_RNA) where: Base-Base interactions energy: -305.657 where: short stacking energy: -110.163 Base-Backbone interact. energy: 0.153 local terms energy: -111.396412 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -590.045716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368813 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.000 local terms energy: -160.780510 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -51.026 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -588.317465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475431 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.045 local terms energy: -162.426909 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.000 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: 304 Temperature: 1.000000 Total energy: -571.288584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590771 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.000 local terms energy: -161.159058 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -563.648672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933322 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.117 local terms energy: -144.900320 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -556.040900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.040900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.605632 (E_RNA) where: Base-Base interactions energy: -408.353 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.167 local terms energy: -148.381834 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -513.608104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.608104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.416861 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.814 local terms energy: -140.336453 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -505.880141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.880141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.594539 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -143.043 Base-Backbone interact. energy: 0.076 local terms energy: -128.186752 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -477.540458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.540458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.246603 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -130.920 Base-Backbone interact. energy: 0.972 local terms energy: -121.883423 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -482.852932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.852932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.841459 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.887 local terms energy: -124.533465 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 6.989 (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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -384.731235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.731235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.857515 (E_RNA) where: Base-Base interactions energy: -296.964 where: short stacking energy: -89.128 Base-Backbone interact. energy: -0.465 local terms energy: -91.428529 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -597.723332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924864 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.610 local terms energy: -165.359132 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -578.199394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353851 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.003 local terms energy: -153.273114 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -49.860 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: 305 Temperature: 1.000000 Total energy: -573.119516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.291413 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.002 local terms energy: -154.317849 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -582.928938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.928938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014804 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.014 local terms energy: -156.063743 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -563.850938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.316131 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.002 local terms energy: -151.611748 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -517.872041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.872041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.786195 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -141.760 Base-Backbone interact. energy: 1.994 local terms energy: -135.393146 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -522.609476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.609476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499067 (E_RNA) where: Base-Base interactions energy: -387.184 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.924 local terms energy: -136.710662 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -493.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.700382 (E_RNA) where: Base-Base interactions energy: -370.635 where: short stacking energy: -128.682 Base-Backbone interact. energy: 0.133 local terms energy: -126.198074 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -472.226472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.226472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.694502 (E_RNA) where: Base-Base interactions energy: -353.997 where: short stacking energy: -129.004 Base-Backbone interact. energy: 3.087 local terms energy: -123.785486 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -377.632528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.632528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.246812 (E_RNA) where: Base-Base interactions energy: -285.670 where: short stacking energy: -110.213 Base-Backbone interact. energy: 0.590 local terms energy: -105.704537 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 11.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -588.303712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522142 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.001 local terms energy: -158.082604 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -588.496190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657935 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.001 local terms energy: -160.696266 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -49.271 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -576.036970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289291 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.005 local terms energy: -155.716484 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -567.134139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.134139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418297 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.002 local terms energy: -154.225242 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -564.995280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134109 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.000 local terms energy: -158.039099 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -504.352377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.352377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952188 (E_RNA) where: Base-Base interactions energy: -374.055 where: short stacking energy: -140.798 Base-Backbone interact. energy: 1.868 local terms energy: -133.764852 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.284 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -501.357265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.357265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.298045 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -136.291 Base-Backbone interact. energy: 0.312 local terms energy: -137.815201 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -499.034561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.034561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.016052 (E_RNA) where: Base-Base interactions energy: -368.810 where: short stacking energy: -136.690 Base-Backbone interact. energy: -3.412 local terms energy: -128.793931 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -39.422 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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -487.066831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.066831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.690864 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.974 local terms energy: -129.449314 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -38.039 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -393.076622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.076622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.783196 (E_RNA) where: Base-Base interactions energy: -276.023 where: short stacking energy: -93.293 Base-Backbone interact. energy: 0.535 local terms energy: -122.295719 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -593.237614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368377 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.001 local terms energy: -161.096422 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.090 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: 307 Temperature: 0.950000 Total energy: -584.859572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283372 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.378 local terms energy: -153.413550 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -580.435650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.916719 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.001 local terms energy: -160.596719 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -572.500279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951278 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.023 local terms energy: -162.589979 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.535 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -564.111790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.499546 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.001 local terms energy: -153.184503 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -512.780509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.780509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545782 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -141.699 Base-Backbone interact. energy: -1.054 local terms energy: -134.926556 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -498.567492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.567492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.459217 (E_RNA) where: Base-Base interactions energy: -359.558 where: short stacking energy: -130.909 Base-Backbone interact. energy: -1.557 local terms energy: -138.344180 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -497.612686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.612686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.707151 (E_RNA) where: Base-Base interactions energy: -363.324 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.969 local terms energy: -136.413402 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -483.945823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.945823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.021402 (E_RNA) where: Base-Base interactions energy: -353.250 where: short stacking energy: -124.320 Base-Backbone interact. energy: 0.851 local terms energy: -134.622915 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.219 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -400.453177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.453177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.726780 (E_RNA) where: Base-Base interactions energy: -291.302 where: short stacking energy: -97.292 Base-Backbone interact. energy: 0.443 local terms energy: -119.867811 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -597.724684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886474 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.158 local terms energy: -166.452031 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -586.295841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490959 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.008 local terms energy: -162.076037 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -48.067 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -569.751258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444986 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.763 local terms energy: -151.305597 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.694 (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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -572.834795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337690 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.001 local terms energy: -163.382222 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -561.742026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177062 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -156.692 Base-Backbone interact. energy: 0.147 local terms energy: -154.539408 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -533.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.916255 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.683 local terms energy: -139.750091 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -499.977314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.977314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939119 (E_RNA) where: Base-Base interactions energy: -359.457 where: short stacking energy: -133.583 Base-Backbone interact. energy: 1.144 local terms energy: -143.626016 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -41.563 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -492.450450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.450450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.507005 (E_RNA) where: Base-Base interactions energy: -363.058 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.297 local terms energy: -132.152271 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -472.845697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.349091 (E_RNA) where: Base-Base interactions energy: -347.625 where: short stacking energy: -129.296 Base-Backbone interact. energy: 2.649 local terms energy: -130.373201 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.287 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -385.020103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.020103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.762115 (E_RNA) where: Base-Base interactions energy: -280.338 where: short stacking energy: -97.649 Base-Backbone interact. energy: 2.029 local terms energy: -114.453211 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -596.950502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096258 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.001 local terms energy: -169.317914 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -49.705 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -574.039106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303578 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.213 local terms energy: -166.463124 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -577.668488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903588 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.003 local terms energy: -155.141008 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -567.067488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442248 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.001 local terms energy: -153.137896 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -569.005217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.005217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.501195 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.804007 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -49.729 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -523.132189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.132189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.527780 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -142.062 Base-Backbone interact. energy: 2.593 local terms energy: -132.533429 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -501.657644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.657644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.160919 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -137.384 Base-Backbone interact. energy: 0.997 local terms energy: -126.237399 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -475.076814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.076814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.064396 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -129.163 Base-Backbone interact. energy: 1.398 local terms energy: -127.731352 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 4.988 (S_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: 309 Temperature: 1.300000 Total energy: -476.505134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.505134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.908045 (E_RNA) where: Base-Base interactions energy: -353.961 where: short stacking energy: -135.489 Base-Backbone interact. energy: 2.086 local terms energy: -130.032925 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -359.301261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.301261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585420 (E_RNA) where: Base-Base interactions energy: -267.594 where: short stacking energy: -90.206 Base-Backbone interact. energy: 1.031 local terms energy: -101.022718 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -586.883963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953100 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.470 local terms energy: -157.582382 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -51.146 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: 310 Temperature: 0.950000 Total energy: -595.983766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.187352 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.001 local terms energy: -158.728764 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -51.217 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -571.747663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.747663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983970 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.575 local terms energy: -159.122421 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -577.687441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.687441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930899 (E_RNA) where: Base-Base interactions energy: -415.903 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.001 local terms energy: -163.438984 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -568.820393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047297 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -148.744121 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -515.048580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.101043 (E_RNA) where: Base-Base interactions energy: -365.500 where: short stacking energy: -139.091 Base-Backbone interact. energy: 1.517 local terms energy: -152.118223 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -503.985672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.985672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.283259 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -144.744 Base-Backbone interact. energy: -1.359 local terms energy: -124.159904 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 2.298 (S_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: 310 Temperature: 1.250000 Total energy: -500.260507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.260507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.271124 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -135.830 Base-Backbone interact. energy: 0.386 local terms energy: -123.446309 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -484.668690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.668690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.703425 (E_RNA) where: Base-Base interactions energy: -357.041 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.487 local terms energy: -133.175421 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -394.201685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.201685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.506446 (E_RNA) where: Base-Base interactions energy: -284.383 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.740 local terms energy: -111.383467 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -590.734644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.734644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016837 (E_RNA) where: Base-Base interactions energy: -427.990 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.007 local terms energy: -163.020007 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -47.603 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: 311 Temperature: 0.950000 Total energy: -586.505644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919098 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.242 local terms energy: -157.028322 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -573.075774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711534 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.000 local terms energy: -158.735916 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -581.299297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029367 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.012 local terms energy: -167.253922 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -569.075541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691051 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.044 local terms energy: -157.798821 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -518.157426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.157426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.328379 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -147.147 Base-Backbone interact. energy: -1.270 local terms energy: -120.730872 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.463 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -506.704017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.704017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.821394 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.127 local terms energy: -139.932078 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -36.832 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -479.562894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.562894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990302 (E_RNA) where: Base-Base interactions energy: -354.863 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.038 local terms energy: -125.089255 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -465.133848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.133848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.380836 (E_RNA) where: Base-Base interactions energy: -342.303 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.735 local terms energy: -124.342442 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -391.133250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.133250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.129675 (E_RNA) where: Base-Base interactions energy: -292.596 where: short stacking energy: -101.959 Base-Backbone interact. energy: 5.031 local terms energy: -108.564778 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 4.996 (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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -589.665622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079035 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.002 local terms energy: -159.775903 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -580.567462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.567462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905593 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.002 local terms energy: -162.160942 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -580.195268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360265 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.963286 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -570.489273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.489273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.694025 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.007 local terms energy: -151.706377 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -511.757879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.757879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.961707 (E_RNA) where: Base-Base interactions energy: -376.952 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.618 local terms energy: -134.391930 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -36.169 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: 312 Temperature: 1.150000 Total energy: -553.082101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215988 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.009 local terms energy: -150.099272 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -49.335 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -486.041782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.041782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.183513 (E_RNA) where: Base-Base interactions energy: -362.109 where: short stacking energy: -138.043 Base-Backbone interact. energy: 1.553 local terms energy: -127.627625 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -36.942 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -493.564358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.564358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046666 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.355 local terms energy: -129.636947 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -37.854 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -397.631441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.631441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.080828 (E_RNA) where: Base-Base interactions energy: -291.024 where: short stacking energy: -100.965 Base-Backbone interact. energy: 1.210 local terms energy: -112.267282 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -25.690 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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -459.351303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.351303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.423516 (E_RNA) where: Base-Base interactions energy: -341.911 where: short stacking energy: -121.177 Base-Backbone interact. energy: 3.503 local terms energy: -124.015215 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -36.009 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -587.626440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.057750 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.128 local terms energy: -167.394086 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -48.968 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -581.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110049 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.005 local terms energy: -153.835524 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -576.174891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.174891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624174 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.003 local terms energy: -161.876737 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -572.886401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320248 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.002 local terms energy: -155.597943 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.766 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: 313 Temperature: 1.100000 Total energy: -517.377499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.377499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.034986 (E_RNA) where: Base-Base interactions energy: -378.094 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.890 local terms energy: -139.050488 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.795 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -545.250529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.075433 (E_RNA) where: Base-Base interactions energy: -396.358 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.281 local terms energy: -151.249709 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -486.527747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622806 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.126 local terms energy: -126.564134 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 3.095 (S_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: 313 Temperature: 1.250000 Total energy: -502.472805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.472805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.111803 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -132.268 Base-Backbone interact. energy: 1.823 local terms energy: -131.842428 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -403.248205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.248205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.587753 (E_RNA) where: Base-Base interactions energy: -284.989 where: short stacking energy: -101.675 Base-Backbone interact. energy: -1.356 local terms energy: -122.243258 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -480.030222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.030222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.753135 (E_RNA) where: Base-Base interactions energy: -347.741 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.346 local terms energy: -134.665222 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.314 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: 314 Temperature: 0.900000 Total energy: -583.771756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122733 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.003 local terms energy: -166.303764 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -590.549585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606961 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.002 local terms energy: -158.958925 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -589.261672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444824 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.000 local terms energy: -167.519347 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.014 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -568.897840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.897840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324764 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.149 local terms energy: -152.552248 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -568.939444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250919 (E_RNA) where: Base-Base interactions energy: -412.109 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.002 local terms energy: -157.914255 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -511.158545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.158545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.157182 (E_RNA) where: Base-Base interactions energy: -372.093 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.729 local terms energy: -139.334494 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.071 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -480.117675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.117675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381547 (E_RNA) where: Base-Base interactions energy: -353.586 where: short stacking energy: -126.164 Base-Backbone interact. energy: -0.705 local terms energy: -127.090668 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -32.383 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -501.509478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.509478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.827821 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.416 local terms energy: -139.622451 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 2.318 (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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -468.125507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.125507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.057230 (E_RNA) where: Base-Base interactions energy: -340.767 where: short stacking energy: -116.671 Base-Backbone interact. energy: 0.653 local terms energy: -128.942690 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -34.766 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -393.646739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.646739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.903861 (E_RNA) where: Base-Base interactions energy: -285.880 where: short stacking energy: -98.991 Base-Backbone interact. energy: 2.958 local terms energy: -117.982131 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 7.257 (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: 315 Temperature: 0.900000 Total energy: -580.750069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833122 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.001 local terms energy: -161.263417 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -587.616454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.163068 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.278 local terms energy: -169.275274 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -573.564487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.564487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031576 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.018 local terms energy: -157.452519 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -562.774049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.774049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252577 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.005 local terms energy: -153.517452 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -560.281287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808012 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.100 local terms energy: -155.873977 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -491.279330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.279330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614134 (E_RNA) where: Base-Base interactions energy: -359.780 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.621 local terms energy: -135.212915 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -490.634239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.634239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.171816 (E_RNA) where: Base-Base interactions energy: -360.883 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.375 local terms energy: -129.913773 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -493.039623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.143389 (E_RNA) where: Base-Base interactions energy: -364.154 where: short stacking energy: -141.616 Base-Backbone interact. energy: 1.387 local terms energy: -131.375804 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -38.561 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -464.105352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.376611 (E_RNA) where: Base-Base interactions energy: -339.200 where: short stacking energy: -128.205 Base-Backbone interact. energy: 1.296 local terms energy: -128.473016 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -38.195 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -389.037274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.037274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.255665 (E_RNA) where: Base-Base interactions energy: -283.947 where: short stacking energy: -109.019 Base-Backbone interact. energy: 0.244 local terms energy: -116.552655 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 11.218 (S_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: 316 Temperature: 0.900000 Total energy: -596.070234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339460 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.156 local terms energy: -173.438992 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.871 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: 316 Temperature: 0.950000 Total energy: -576.173633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339706 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.565 local terms energy: -152.301650 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -576.914638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.914638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220420 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.085 local terms energy: -159.652728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -565.585672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.585672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900980 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.013 local terms energy: -153.243581 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -555.139337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.139337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571826 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.007 local terms energy: -152.201089 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -496.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.546203 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -122.475 Base-Backbone interact. energy: 0.190 local terms energy: -139.194134 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -506.331697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.331697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.971034 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -136.352 Base-Backbone interact. energy: 0.159 local terms energy: -129.732385 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -490.630089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.630089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.024822 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -134.057 Base-Backbone interact. energy: -1.089 local terms energy: -125.254324 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -415.367134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.367134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.506596 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.333 local terms energy: -106.546589 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -457.017783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.017783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.836790 (E_RNA) where: Base-Base interactions energy: -334.829 where: short stacking energy: -124.883 Base-Backbone interact. energy: -0.376 local terms energy: -126.631862 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -587.653397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929319 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.002 local terms energy: -158.325167 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -582.103535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180507 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.005 local terms energy: -156.368504 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -575.627000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888905 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.005 local terms energy: -153.721221 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.419 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -569.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.400418 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.038 local terms energy: -157.451408 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -568.041347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621692 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.012 local terms energy: -154.035309 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -511.712030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.712030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.883102 (E_RNA) where: Base-Base interactions energy: -379.639 where: short stacking energy: -135.562 Base-Backbone interact. energy: 0.306 local terms energy: -136.550490 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -489.732034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.732034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488918 (E_RNA) where: Base-Base interactions energy: -357.643 where: short stacking energy: -126.006 Base-Backbone interact. energy: 0.910 local terms energy: -135.755772 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -479.090497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.090497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.297202 (E_RNA) where: Base-Base interactions energy: -365.280 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.498 local terms energy: -114.518762 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -382.619103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.619103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.846478 (E_RNA) where: Base-Base interactions energy: -290.124 where: short stacking energy: -108.790 Base-Backbone interact. energy: 1.524 local terms energy: -109.246535 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 15.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -470.839411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306909 (E_RNA) where: Base-Base interactions energy: -351.078 where: short stacking energy: -120.576 Base-Backbone interact. energy: 1.197 local terms energy: -121.425654 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -35.085 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -590.509175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652223 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -161.959764 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.424 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -588.662265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825191 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.125761 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -566.977262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.977262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386687 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.260 local terms energy: -157.357302 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -574.985672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179561 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.001 local terms energy: -156.559565 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -552.983908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.983908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072783 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -154.226 Base-Backbone interact. energy: 0.176 local terms energy: -139.243491 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.228 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: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -516.129207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.129207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.483919 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -144.614 Base-Backbone interact. energy: 0.778 local terms energy: -123.079477 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -488.726298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.941697 (E_RNA) where: Base-Base interactions energy: -354.729 where: short stacking energy: -127.654 Base-Backbone interact. energy: -1.141 local terms energy: -134.071872 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -479.707413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.752023 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -128.917 Base-Backbone interact. energy: 1.307 local terms energy: -124.748738 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -486.241050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.241050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.377576 (E_RNA) where: Base-Base interactions energy: -361.533 where: short stacking energy: -126.214 Base-Backbone interact. energy: -1.134 local terms energy: -124.710378 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -353.945100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.945100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.570057 (E_RNA) where: Base-Base interactions energy: -285.801 where: short stacking energy: -104.941 Base-Backbone interact. energy: 0.735 local terms energy: -86.503290 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 17.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -593.663846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852633 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.002 local terms energy: -165.481125 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -580.147873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509488 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.000 local terms energy: -157.447962 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -577.900515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167784 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.577 local terms energy: -157.881411 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.103 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -571.794554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.062785 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.592 local terms energy: -152.708916 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -47.508 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -560.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.268912 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.240 local terms energy: -148.765870 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -515.788803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.788803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.093090 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -138.460 Base-Backbone interact. energy: -0.096 local terms energy: -143.498012 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.727 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -502.964647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.964647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.683251 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -133.251 Base-Backbone interact. energy: 0.187 local terms energy: -140.058002 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -508.276231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850647 (E_RNA) where: Base-Base interactions energy: -374.409 where: short stacking energy: -134.967 Base-Backbone interact. energy: 0.244 local terms energy: -134.685446 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -481.653185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.653185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.659106 (E_RNA) where: Base-Base interactions energy: -370.580 where: short stacking energy: -141.268 Base-Backbone interact. energy: 3.212 local terms energy: -117.291341 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -377.976041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.976041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.007844 (E_RNA) where: Base-Base interactions energy: -264.043 where: short stacking energy: -105.391 Base-Backbone interact. energy: 1.303 local terms energy: -123.267265 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -589.145924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587065 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.003 local terms energy: -165.815745 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -581.723447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.723447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234601 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -163.004 Base-Backbone interact. energy: 0.673 local terms energy: -163.756424 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -575.873927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005920 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.042 local terms energy: -157.574187 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.094 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -574.741776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.741776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132414 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.000 local terms energy: -155.854877 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -555.274448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.274448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.426338 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.001 local terms energy: -150.590641 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -477.812000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.812000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703404 (E_RNA) where: Base-Base interactions energy: -354.133 where: short stacking energy: -128.778 Base-Backbone interact. energy: 0.191 local terms energy: -126.760832 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -36.944 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: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -507.103519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.103519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101804 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.789 local terms energy: -127.229231 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -494.714014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.343007 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -126.016 Base-Backbone interact. energy: 1.887 local terms energy: -130.161998 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -473.837785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.837785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.748613 (E_RNA) where: Base-Base interactions energy: -343.483 where: short stacking energy: -125.284 Base-Backbone interact. energy: -1.416 local terms energy: -132.848919 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -400.461962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.461962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.132124 (E_RNA) where: Base-Base interactions energy: -295.578 where: short stacking energy: -105.609 Base-Backbone interact. energy: 3.181 local terms energy: -116.735113 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 8.670 (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: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -590.099129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.099129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187322 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.003 local terms energy: -161.061719 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -582.032096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467373 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.042 local terms energy: -164.786234 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -569.359012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.936820 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.004 local terms energy: -161.357082 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -561.970434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.970434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276200 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.001 local terms energy: -154.247172 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -566.273091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438000 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.011 local terms energy: -152.221840 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -517.040606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.040606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.452377 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -135.714 Base-Backbone interact. energy: -0.714 local terms energy: -133.810327 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -459.202978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.202978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.531807 (E_RNA) where: Base-Base interactions energy: -335.073 where: short stacking energy: -113.811 Base-Backbone interact. energy: -0.174 local terms energy: -127.284999 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -506.556119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.982911 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -137.309 Base-Backbone interact. energy: -1.306 local terms energy: -149.260675 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -483.261609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.261609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.593606 (E_RNA) where: Base-Base interactions energy: -357.320 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.783 local terms energy: -130.490958 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -33.475 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -364.035764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.035764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.024164 (E_RNA) where: Base-Base interactions energy: -273.565 where: short stacking energy: -102.353 Base-Backbone interact. energy: 0.118 local terms energy: -99.576879 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -590.066470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.066470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630225 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.950799 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -587.460976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.460976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695652 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.001 local terms energy: -157.889617 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -570.050767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276448 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.000 local terms energy: -154.005399 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.977 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -553.116894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804159 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.007 local terms energy: -146.431612 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -568.694228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969691 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.005 local terms energy: -161.850081 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -512.943906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.943906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843633 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -139.673 Base-Backbone interact. energy: 0.232 local terms energy: -127.804945 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -498.711380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.711380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.617649 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -135.971 Base-Backbone interact. energy: -1.223 local terms energy: -118.745053 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -453.582153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.582153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.865539 (E_RNA) where: Base-Base interactions energy: -329.820 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.411 local terms energy: -127.634380 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -468.421302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.421302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.687659 (E_RNA) where: Base-Base interactions energy: -346.499 where: short stacking energy: -129.051 Base-Backbone interact. energy: 1.897 local terms energy: -125.086205 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -33.315 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -378.719105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.719105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.132193 (E_RNA) where: Base-Base interactions energy: -270.032 where: short stacking energy: -101.908 Base-Backbone interact. energy: 3.037 local terms energy: -117.137256 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -596.730659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985632 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -167.773235 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.361 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: 323 Temperature: 0.950000 Total energy: -581.426102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594930 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.320 local terms energy: -159.443975 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -586.783280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001061 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.004 local terms energy: -163.904643 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -574.931937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.731599 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.013 local terms energy: -165.954074 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -567.158618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.841563 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.000 local terms energy: -153.107994 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.630 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -519.543602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.543602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.310194 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.693 local terms energy: -139.918549 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -489.725877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.725877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.133951 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -138.632 Base-Backbone interact. energy: 0.226 local terms energy: -120.601911 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -474.024784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.024784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.796132 (E_RNA) where: Base-Base interactions energy: -344.666 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.707 local terms energy: -129.423491 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -417.360819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.360819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.815883 (E_RNA) where: Base-Base interactions energy: -320.776 where: short stacking energy: -117.680 Base-Backbone interact. energy: 3.761 local terms energy: -107.801134 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -378.365666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.365666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.587706 (E_RNA) where: Base-Base interactions energy: -277.355 where: short stacking energy: -98.129 Base-Backbone interact. energy: 1.229 local terms energy: -108.461239 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -590.497495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623016 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.239 local terms energy: -169.338029 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -51.485 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: 324 Temperature: 0.950000 Total energy: -578.804318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913025 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.122 local terms energy: -158.437691 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -580.326390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.326390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640942 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.006 local terms energy: -148.684256 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -582.052610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133262 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.000 local terms energy: -160.813164 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.850 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -571.808439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014567 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.002 local terms energy: -152.095624 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -530.858350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.858350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779834 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -136.706 Base-Backbone interact. energy: -1.234 local terms energy: -147.774264 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -41.479 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -511.713201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.713201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975566 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -137.838 Base-Backbone interact. energy: 7.270 local terms energy: -137.268733 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -463.705342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.705342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.172331 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -112.742 Base-Backbone interact. energy: 0.580 local terms energy: -122.645946 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -33.875 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -431.112009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.112009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.215964 (E_RNA) where: Base-Base interactions energy: -319.538 where: short stacking energy: -121.239 Base-Backbone interact. energy: 1.461 local terms energy: -119.139201 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -33.655 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -381.580393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.580393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.108426 (E_RNA) where: Base-Base interactions energy: -265.696 where: short stacking energy: -90.115 Base-Backbone interact. energy: -0.239 local terms energy: -121.172934 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -588.593526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.956528 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.001 local terms energy: -169.269085 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -52.627 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: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -585.171607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633249 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.163 local terms energy: -161.648804 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -583.426534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852923 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -157.192636 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -583.490762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.490762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757450 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.001 local terms energy: -160.181645 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -575.870686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100889 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.001 local terms energy: -165.876317 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.243 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -527.936436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.936436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771125 (E_RNA) where: Base-Base interactions energy: -379.781 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.560 local terms energy: -148.430235 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -39.399 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -506.937509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541235 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -142.029 Base-Backbone interact. energy: 3.267 local terms energy: -135.553188 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -487.308166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.308166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.030419 (E_RNA) where: Base-Base interactions energy: -373.368 where: short stacking energy: -134.989 Base-Backbone interact. energy: 2.613 local terms energy: -119.842358 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -420.542621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.542621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.469692 (E_RNA) where: Base-Base interactions energy: -317.447 where: short stacking energy: -104.213 Base-Backbone interact. energy: 5.966 local terms energy: -110.988716 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -372.510615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.510615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.234909 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -93.495 Base-Backbone interact. energy: 4.533 local terms energy: -128.484444 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -584.001576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536832 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.239 local terms energy: -163.825615 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -586.773388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958963 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.000 local terms energy: -159.734742 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -52.130 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: 326 Temperature: 1.000000 Total energy: -572.977576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.089173 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.008 local terms energy: -154.616642 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.578 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -574.696035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.755323 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.001 local terms energy: -156.390757 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -562.557898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.557898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722486 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.000 local terms energy: -157.337770 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.573 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -523.957989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.203335 (E_RNA) where: Base-Base interactions energy: -381.795 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.487 local terms energy: -142.922196 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -501.290805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.620471 (E_RNA) where: Base-Base interactions energy: -365.025 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.080 local terms energy: -137.515462 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -472.729874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.729874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.752672 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -133.564 Base-Backbone interact. energy: 0.791 local terms energy: -117.491460 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -405.191809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.191809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.104679 (E_RNA) where: Base-Base interactions energy: -296.889 where: short stacking energy: -111.537 Base-Backbone interact. energy: 3.989 local terms energy: -118.204725 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -374.273127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.273127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.614294 (E_RNA) where: Base-Base interactions energy: -273.449 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.827 local terms energy: -106.338420 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -594.030589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282228 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.005 local terms energy: -167.010226 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -585.793590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074019 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.001 local terms energy: -161.971245 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.487 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -574.655396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879752 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.000 local terms energy: -159.300716 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.682 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -569.638237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270273 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.001 local terms energy: -151.417102 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -569.791659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.791659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.120754 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.002 local terms energy: -157.924479 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -513.064249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.064249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.753377 (E_RNA) where: Base-Base interactions energy: -386.382 where: short stacking energy: -138.410 Base-Backbone interact. energy: 2.965 local terms energy: -130.451131 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -519.478948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.478948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.964660 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -142.097 Base-Backbone interact. energy: 0.629 local terms energy: -132.246036 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -481.236050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.236050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.867943 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -133.757 Base-Backbone interact. energy: 1.123 local terms energy: -116.233142 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -389.817872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.817872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.126396 (E_RNA) where: Base-Base interactions energy: -295.014 where: short stacking energy: -104.201 Base-Backbone interact. energy: -0.180 local terms energy: -101.931730 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -402.888503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.888503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.275507 (E_RNA) where: Base-Base interactions energy: -296.247 where: short stacking energy: -101.611 Base-Backbone interact. energy: 0.640 local terms energy: -111.667960 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -596.790327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009219 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.004 local terms energy: -173.218187 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -585.717870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.909117 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.002 local terms energy: -158.132366 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.656 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -571.279572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904165 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.001 local terms energy: -164.502127 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.319 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -573.665694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.665694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010025 (E_RNA) where: Base-Base interactions energy: -412.055 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.000 local terms energy: -161.954570 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -566.724417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.724417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961948 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.588 local terms energy: -160.685643 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.420 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: 328 Temperature: 1.150000 Total energy: -522.800912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.800912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.483928 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -135.680 Base-Backbone interact. energy: -1.533 local terms energy: -145.655245 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -40.981 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -507.606641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.606641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.282842 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.088 local terms energy: -131.191886 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -488.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.983119 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -136.596 Base-Backbone interact. energy: -1.217 local terms energy: -123.919766 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -37.316 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: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -398.599092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.599092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.819187 (E_RNA) where: Base-Base interactions energy: -293.179 where: short stacking energy: -101.381 Base-Backbone interact. energy: -0.311 local terms energy: -108.328704 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -24.760 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -371.593358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.593358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.822648 (E_RNA) where: Base-Base interactions energy: -276.242 where: short stacking energy: -103.307 Base-Backbone interact. energy: 0.251 local terms energy: -107.832063 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -593.422346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.103934 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.002 local terms energy: -162.603460 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -52.286 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -579.990673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168818 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.000 local terms energy: -158.338820 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -582.295126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.395867 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.010 local terms energy: -156.934114 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -568.811823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178534 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.053 local terms energy: -159.458103 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -561.809589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.809589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012614 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.123 local terms energy: -160.784103 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -521.536622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.536622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327974 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -143.831 Base-Backbone interact. energy: 0.989 local terms energy: -138.007552 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -504.871956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.781422 (E_RNA) where: Base-Base interactions energy: -370.272 where: short stacking energy: -145.424 Base-Backbone interact. energy: 2.442 local terms energy: -138.262142 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -497.676206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.676206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.017406 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.799 local terms energy: -131.635921 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -40.302 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: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -386.213926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.771313 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -100.759 Base-Backbone interact. energy: 2.213 local terms energy: -114.211012 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -392.404336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.404336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.002942 (E_RNA) where: Base-Base interactions energy: -280.126 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.377 local terms energy: -117.499683 where: bonds (distance) C4'-P energy: -9.290 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -584.821756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014479 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.017 local terms energy: -161.973558 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -580.947329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063894 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.002 local terms energy: -162.291517 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -574.682821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298031 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.274726 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.671 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: 330 Temperature: 1.050000 Total energy: -576.146206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290080 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.001 local terms energy: -155.181660 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -570.429790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.429790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878529 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.042 local terms energy: -160.333590 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -524.121812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.121812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.654315 (E_RNA) where: Base-Base interactions energy: -387.942 where: short stacking energy: -143.024 Base-Backbone interact. energy: 0.427 local terms energy: -139.905554 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -502.987717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.987717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.846484 (E_RNA) where: Base-Base interactions energy: -371.741 where: short stacking energy: -139.288 Base-Backbone interact. energy: 3.813 local terms energy: -138.149708 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -497.282383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.282383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.019508 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -134.124 Base-Backbone interact. energy: 2.814 local terms energy: -130.991787 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -406.629326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.629326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412984 (E_RNA) where: Base-Base interactions energy: -301.887 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.104 local terms energy: -112.421775 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 7.784 (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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -401.159847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.159847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.553954 (E_RNA) where: Base-Base interactions energy: -299.702 where: short stacking energy: -109.109 Base-Backbone interact. energy: 4.227 local terms energy: -113.078737 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -574.433949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650159 (E_RNA) where: Base-Base interactions energy: -423.106 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.001 local terms energy: -151.542217 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -592.503586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513608 (E_RNA) where: Base-Base interactions energy: -430.534 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.001 local terms energy: -161.979202 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -577.457215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919305 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.002 local terms energy: -154.668071 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -578.489135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.635444 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.004 local terms energy: -161.803469 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -567.198751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.198751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.663805 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.000 local terms energy: -143.729898 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -511.448704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.251457 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -139.761 Base-Backbone interact. energy: 0.023 local terms energy: -139.370629 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -510.808203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661374 (E_RNA) where: Base-Base interactions energy: -373.673 where: short stacking energy: -140.140 Base-Backbone interact. energy: 1.800 local terms energy: -139.990148 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -502.437881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.437881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.476704 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -137.925 Base-Backbone interact. energy: -1.282 local terms energy: -122.270864 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -405.947871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.947871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.947131 (E_RNA) where: Base-Base interactions energy: -310.400 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.035 local terms energy: -102.512411 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 6.999 (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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -384.104902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.104902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.499590 (E_RNA) where: Base-Base interactions energy: -277.064 where: short stacking energy: -100.894 Base-Backbone interact. energy: 1.989 local terms energy: -114.424731 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -591.920502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.920502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113033 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.001 local terms energy: -163.161809 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.233 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -578.467367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617780 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.161921 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.577 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -581.254562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380756 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.012 local terms energy: -164.703763 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.315 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -583.572170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.572170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903231 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.291 local terms energy: -171.958864 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -568.544824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979932 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.041 local terms energy: -151.598600 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -519.576333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.576333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.410658 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -143.819 Base-Backbone interact. energy: -2.603 local terms energy: -130.005630 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -36.885 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: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -508.341901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.027438 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.758 local terms energy: -130.307678 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -40.061 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -499.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115189 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.063 local terms energy: -127.894715 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -438.926739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.926739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.348994 (E_RNA) where: Base-Base interactions energy: -334.567 where: short stacking energy: -117.636 Base-Backbone interact. energy: 0.474 local terms energy: -108.256535 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -353.355220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.355220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.435192 (E_RNA) where: Base-Base interactions energy: -258.371 where: short stacking energy: -96.393 Base-Backbone interact. energy: -0.111 local terms energy: -103.953506 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -593.414416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561749 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.000 local terms energy: -158.050176 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -590.894424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027555 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.130 local terms energy: -165.727093 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -51.640 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -578.147019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.147019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520054 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.005 local terms energy: -153.215912 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -571.655585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653545 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.043 local terms energy: -154.567708 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.776 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: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -573.315032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.315032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.744469 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.004 local terms energy: -160.989378 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -522.164118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.164118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341136 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -141.466 Base-Backbone interact. energy: 0.373 local terms energy: -143.508355 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -509.874599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.874599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.354037 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -144.194 Base-Backbone interact. energy: -1.015 local terms energy: -123.888936 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -493.354483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.354483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.685451 (E_RNA) where: Base-Base interactions energy: -360.446 where: short stacking energy: -133.296 Base-Backbone interact. energy: 0.342 local terms energy: -134.702104 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -421.667749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.667749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.379561 (E_RNA) where: Base-Base interactions energy: -312.869 where: short stacking energy: -111.496 Base-Backbone interact. energy: 1.160 local terms energy: -114.670625 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -393.961926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.806980 (E_RNA) where: Base-Base interactions energy: -293.216 where: short stacking energy: -105.211 Base-Backbone interact. energy: -1.011 local terms energy: -104.579235 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 4.845 (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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -593.550415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693734 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.001 local terms energy: -167.865658 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.087 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -590.475637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.475637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569313 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.001 local terms energy: -167.498813 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.757 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -577.979152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.979152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322834 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.000 local terms energy: -152.997563 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -573.420703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831681 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.042 local terms energy: -166.330199 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.283 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -569.087942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345923 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.001 local terms energy: -153.621851 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -51.526 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: 334 Temperature: 1.150000 Total energy: -516.124676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.124676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152665 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.704 local terms energy: -137.470759 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -502.385534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.385534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.419433 (E_RNA) where: Base-Base interactions energy: -374.484 where: short stacking energy: -133.618 Base-Backbone interact. energy: 2.369 local terms energy: -131.304821 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -495.640128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.640128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630405 (E_RNA) where: Base-Base interactions energy: -364.746 where: short stacking energy: -131.335 Base-Backbone interact. energy: 0.407 local terms energy: -132.291240 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -38.589 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -404.756160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.756160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.924914 (E_RNA) where: Base-Base interactions energy: -301.383 where: short stacking energy: -99.136 Base-Backbone interact. energy: 6.866 local terms energy: -115.407806 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -423.399131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.399131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.453433 (E_RNA) where: Base-Base interactions energy: -323.992 where: short stacking energy: -113.651 Base-Backbone interact. energy: 0.288 local terms energy: -104.749585 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -591.177127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391896 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.213 local terms energy: -166.546059 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.526 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -592.571994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.571994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871381 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.001 local terms energy: -165.918347 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -51.071 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -577.682429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.682429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916816 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.169 local terms energy: -159.686803 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -50.928 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -570.199165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.199165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499752 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.240 local terms energy: -151.913792 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -564.486729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.486729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038711 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.026 local terms energy: -149.700246 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -526.380062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.676065 (E_RNA) where: Base-Base interactions energy: -383.164 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.795 local terms energy: -143.717304 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -521.190249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.190249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.760713 (E_RNA) where: Base-Base interactions energy: -378.529 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.089 local terms energy: -143.142391 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -487.188201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.188201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.899803 (E_RNA) where: Base-Base interactions energy: -360.443 where: short stacking energy: -126.467 Base-Backbone interact. energy: 2.588 local terms energy: -134.556596 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -414.948219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.948219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.537425 (E_RNA) where: Base-Base interactions energy: -309.474 where: short stacking energy: -109.645 Base-Backbone interact. energy: -0.574 local terms energy: -112.490207 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -421.393987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.393987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.763198 (E_RNA) where: Base-Base interactions energy: -319.469 where: short stacking energy: -107.250 Base-Backbone interact. energy: -0.771 local terms energy: -105.523590 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -589.039757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160167 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.000 local terms energy: -169.393682 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -594.504018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250068 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.004 local terms energy: -163.300202 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.364 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -581.371302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.830293 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.001 local terms energy: -166.055509 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.078 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -568.913279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.194996 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.004 local terms energy: -153.276948 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.474 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -566.265113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.265113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391737 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.010 local terms energy: -142.550437 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -50.016 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -526.170520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.170520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.966920 (E_RNA) where: Base-Base interactions energy: -386.342 where: short stacking energy: -134.503 Base-Backbone interact. energy: 0.919 local terms energy: -141.544310 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.747 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -506.265656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.265656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689757 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -143.436 Base-Backbone interact. energy: 2.167 local terms energy: -133.549411 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 1.424 (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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -485.890397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.890397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.774721 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -135.435 Base-Backbone interact. energy: 1.278 local terms energy: -124.056865 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -424.118416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.118416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.128526 (E_RNA) where: Base-Base interactions energy: -312.170 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.826 local terms energy: -115.132607 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -32.893 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -407.782100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.782100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.782353 (E_RNA) where: Base-Base interactions energy: -296.311 where: short stacking energy: -105.181 Base-Backbone interact. energy: 1.940 local terms energy: -119.411682 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -589.026595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.026595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266613 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.002 local terms energy: -164.889593 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -589.792999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.108000 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.175 local terms energy: -166.308232 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -574.203152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435378 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.043 local terms energy: -156.607553 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -559.050919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456981 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.003 local terms energy: -148.143934 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -557.171836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.171836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614198 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.072 local terms energy: -149.912073 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -524.722964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.722964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198518 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.727 local terms energy: -132.629587 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -40.290 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: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -506.159086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.079392 (E_RNA) where: Base-Base interactions energy: -377.639 where: short stacking energy: -140.288 Base-Backbone interact. energy: -1.400 local terms energy: -128.079382 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -513.659350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.369554 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -139.518 Base-Backbone interact. energy: 0.186 local terms energy: -129.522939 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -410.023948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.023948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.874965 (E_RNA) where: Base-Base interactions energy: -298.313 where: short stacking energy: -107.419 Base-Backbone interact. energy: 1.644 local terms energy: -121.205975 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 7.851 (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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -414.807340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.807340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.692676 (E_RNA) where: Base-Base interactions energy: -308.245 where: short stacking energy: -108.353 Base-Backbone interact. energy: -0.771 local terms energy: -107.676087 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -590.333952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.333952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564210 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.279 local terms energy: -165.169670 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -574.239919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.740600 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.004 local terms energy: -160.996861 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.231 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: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -572.886497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.981114 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.004 local terms energy: -162.041125 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -569.629930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800082 (E_RNA) where: Base-Base interactions energy: -414.058 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.001 local terms energy: -155.740850 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -557.828314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408351 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.006 local terms energy: -156.902195 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -522.430740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.430740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.095840 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.823 local terms energy: -136.514763 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.464 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -520.988771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.988771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.442759 (E_RNA) where: Base-Base interactions energy: -377.380 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.788 local terms energy: -143.275362 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -497.977962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.977962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.395076 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -137.772 Base-Backbone interact. energy: 2.837 local terms energy: -119.980763 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -38.167 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -419.508678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.508678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.029020 (E_RNA) where: Base-Base interactions energy: -314.352 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.027 local terms energy: -110.649480 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -404.211813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.211813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.662717 (E_RNA) where: Base-Base interactions energy: -293.785 where: short stacking energy: -105.394 Base-Backbone interact. energy: 5.130 local terms energy: -120.007870 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -594.681156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.681156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911412 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.001 local terms energy: -166.840951 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.908 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: 339 Temperature: 0.950000 Total energy: -591.893815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.893815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108418 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.001 local terms energy: -163.492669 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.657 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -571.446736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946832 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.168 local terms energy: -153.528517 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -565.564510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.564510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185177 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.002 local terms energy: -145.002870 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -559.456142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679950 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.045 local terms energy: -139.401656 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -513.038829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.038829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397394 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -139.366 Base-Backbone interact. energy: -0.520 local terms energy: -136.543055 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -502.324134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.324134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.446316 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.864 local terms energy: -123.486923 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -39.222 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -502.265153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.393613 (E_RNA) where: Base-Base interactions energy: -367.295 where: short stacking energy: -134.647 Base-Backbone interact. energy: 0.656 local terms energy: -137.199360 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -399.191003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.191003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.204050 (E_RNA) where: Base-Base interactions energy: -289.916 where: short stacking energy: -96.731 Base-Backbone interact. energy: -0.622 local terms energy: -113.666665 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -399.802282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.802282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.281949 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -98.446 Base-Backbone interact. energy: 2.207 local terms energy: -111.247370 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -23.130 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -588.896274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.264601 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.003 local terms energy: -160.943909 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -589.898955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034199 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.000 local terms energy: -158.279950 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -576.308217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869027 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.004 local terms energy: -168.049675 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -565.516571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904390 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.290 local terms energy: -149.992381 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.722 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -556.403739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.836850 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.003 local terms energy: -139.400388 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -47.505 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -520.762698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.762698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.810090 (E_RNA) where: Base-Base interactions energy: -374.409 where: short stacking energy: -137.760 Base-Backbone interact. energy: -0.237 local terms energy: -147.672674 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -508.549722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.989137 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.150 local terms energy: -120.009385 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -7.849 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -499.043048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.043048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.366172 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -141.946 Base-Backbone interact. energy: 3.473 local terms energy: -112.779180 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -41.173 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -422.290369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.290369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.924947 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -109.079 Base-Backbone interact. energy: 0.279 local terms energy: -119.897312 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -386.414741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.291285 (E_RNA) where: Base-Base interactions energy: -285.678 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.467 local terms energy: -109.146165 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -589.211664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.629117 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.000 local terms energy: -166.833523 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -47.873 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -584.650104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843619 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.003 local terms energy: -156.642735 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -574.726262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.726262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287338 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.014 local terms energy: -154.639851 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -562.827168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.827168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.286038 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.002 local terms energy: -157.431598 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.149 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -560.891320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.891320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357961 (E_RNA) where: Base-Base interactions energy: -403.152 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.001 local terms energy: -158.926393 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -515.901694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.901694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.791497 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.404 local terms energy: -132.133663 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -39.027 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: 341 Temperature: 1.200000 Total energy: -524.411456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.411456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002394 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -142.745 Base-Backbone interact. energy: 0.025 local terms energy: -129.335703 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -486.324035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.324035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.722606 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.231 local terms energy: -126.102139 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -401.336675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.336675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.661436 (E_RNA) where: Base-Base interactions energy: -305.855 where: short stacking energy: -104.984 Base-Backbone interact. energy: 1.533 local terms energy: -102.339725 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -372.521989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.521989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.050977 (E_RNA) where: Base-Base interactions energy: -272.322 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.102 local terms energy: -107.846057 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -589.339027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.730569 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.001 local terms energy: -171.846078 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -579.420809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.676160 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.004 local terms energy: -158.439139 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -571.200093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590066 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.008 local terms energy: -150.368278 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -556.512611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.512611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.118422 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.124 local terms energy: -145.923153 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -567.605513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.084779 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.290 local terms energy: -151.980731 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -513.461540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.461540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.068525 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.390 local terms energy: -147.262081 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -504.867742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.867742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.316509 (E_RNA) where: Base-Base interactions energy: -379.133 where: short stacking energy: -136.085 Base-Backbone interact. energy: -1.369 local terms energy: -126.836133 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -495.153007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.536802 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.062 local terms energy: -125.835467 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -398.199690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.199690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.059500 (E_RNA) where: Base-Base interactions energy: -292.556 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.812 local terms energy: -110.768716 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -372.864250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.864250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.137798 (E_RNA) where: Base-Base interactions energy: -281.397 where: short stacking energy: -103.100 Base-Backbone interact. energy: 7.477 local terms energy: -113.123481 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -596.380865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439685 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.001 local terms energy: -169.092044 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -587.377775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738293 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.007 local terms energy: -164.208050 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -566.121460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.688118 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.009 local terms energy: -157.463582 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.903 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -580.695937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.695937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968615 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.002 local terms energy: -159.882074 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -51.860 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -557.301310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.404124 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.003 local terms energy: -145.391851 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -50.058 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -518.171865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.942141 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -147.377 Base-Backbone interact. energy: 3.256 local terms energy: -131.312047 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -37.916 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: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -491.441310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.441310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.186780 (E_RNA) where: Base-Base interactions energy: -367.249 where: short stacking energy: -134.736 Base-Backbone interact. energy: 0.389 local terms energy: -127.106648 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -494.155747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.155747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316509 (E_RNA) where: Base-Base interactions energy: -362.942 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.971 local terms energy: -131.403466 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.072 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -413.278990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.278990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.807427 (E_RNA) where: Base-Base interactions energy: -309.699 where: short stacking energy: -100.277 Base-Backbone interact. energy: -1.196 local terms energy: -105.088176 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -359.478200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.478200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.549999 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.144 local terms energy: -115.905906 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -587.384400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564767 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.001 local terms energy: -157.944480 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -585.398276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550636 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -162.594 Base-Backbone interact. energy: 0.690 local terms energy: -164.207963 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.529267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.529267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605496 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.156 local terms energy: -162.227688 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -568.666057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.666057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.026113 (E_RNA) where: Base-Base interactions energy: -410.915 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.220 local terms energy: -157.891059 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.665 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: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -565.629972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729451 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.263619 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -506.336216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.336216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.094132 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.204 local terms energy: -133.544578 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -494.007622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.007622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.893183 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.325 local terms energy: -123.582282 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -497.048741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.048741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.366192 (E_RNA) where: Base-Base interactions energy: -363.176 where: short stacking energy: -128.978 Base-Backbone interact. energy: 0.218 local terms energy: -135.409048 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.336 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: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -419.120387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.120387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.708523 (E_RNA) where: Base-Base interactions energy: -311.030 where: short stacking energy: -105.880 Base-Backbone interact. energy: -1.088 local terms energy: -109.877666 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -376.013578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.013578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.561654 (E_RNA) where: Base-Base interactions energy: -263.679 where: short stacking energy: -98.790 Base-Backbone interact. energy: 0.937 local terms energy: -120.820411 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 7.548 (S_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: 345 Temperature: 0.900000 Total energy: -588.506240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632574 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.577 local terms energy: -168.853395 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -585.857723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100505 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.316 local terms energy: -164.403775 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -575.734367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.734367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218570 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.125 local terms energy: -151.612102 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -571.511853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190208 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.436 local terms energy: -161.992554 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.974 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -558.937937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.937937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742909 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.331 local terms energy: -154.476448 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -504.212697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.212697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.376470 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -127.268 Base-Backbone interact. energy: -0.848 local terms energy: -123.447507 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -37.261 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -502.646222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.646222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.386712 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.405 local terms energy: -125.237649 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -495.734194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.734194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871195 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -131.542 Base-Backbone interact. energy: 0.729 local terms energy: -123.021608 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -399.266896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.266896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.195975 (E_RNA) where: Base-Base interactions energy: -295.260 where: short stacking energy: -112.358 Base-Backbone interact. energy: 1.630 local terms energy: -111.566357 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -374.199556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.342767 (E_RNA) where: Base-Base interactions energy: -270.825 where: short stacking energy: -89.260 Base-Backbone interact. energy: -0.542 local terms energy: -112.975442 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -584.039676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475621 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.616 local terms energy: -155.877236 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -576.310244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.310244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.569816 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.030683 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.176 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -585.244844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.244844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342091 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.007 local terms energy: -162.045031 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -567.797864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052352 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.075 local terms energy: -148.596031 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.593 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: 346 Temperature: 1.100000 Total energy: -567.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110521 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.002 local terms energy: -149.951107 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -504.662014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.662014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.516839 (E_RNA) where: Base-Base interactions energy: -382.043 where: short stacking energy: -142.817 Base-Backbone interact. energy: -1.637 local terms energy: -122.836699 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -512.752267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.752267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138094 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.820 local terms energy: -137.914113 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -500.553626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.532431 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -133.327 Base-Backbone interact. energy: 5.549 local terms energy: -127.741392 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -35.644 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -397.630961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.630961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.770249 (E_RNA) where: Base-Base interactions energy: -296.060 where: short stacking energy: -104.533 Base-Backbone interact. energy: 6.218 local terms energy: -112.927926 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -428.585709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.585709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.490149 (E_RNA) where: Base-Base interactions energy: -325.746 where: short stacking energy: -130.849 Base-Backbone interact. energy: 0.285 local terms energy: -109.029481 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -35.623 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -589.468064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.468064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680929 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.001 local terms energy: -163.154738 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -585.427697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.064000 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.002 local terms energy: -164.434729 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -582.764902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.848395 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.122 local terms energy: -164.592215 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -47.786 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -581.093185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199434 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.002 local terms energy: -163.706211 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -557.144053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.144053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.666420 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -157.687 Base-Backbone interact. energy: 1.080 local terms energy: -153.217071 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -523.375305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520189 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -139.301 Base-Backbone interact. energy: -1.292 local terms energy: -138.926878 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -501.480251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.480251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.536005 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -138.292 Base-Backbone interact. energy: 2.654 local terms energy: -132.736782 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -39.259 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -496.276621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.276621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.007626 (E_RNA) where: Base-Base interactions energy: -354.277 where: short stacking energy: -128.043 Base-Backbone interact. energy: 1.681 local terms energy: -144.411161 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.478 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -410.281832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.281832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.168475 (E_RNA) where: Base-Base interactions energy: -308.613 where: short stacking energy: -113.397 Base-Backbone interact. energy: 3.267 local terms energy: -110.785925 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -463.406776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.406776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.212066 (E_RNA) where: Base-Base interactions energy: -340.370 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.181 local terms energy: -124.660447 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -588.152925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.300117 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.052 local terms energy: -163.658504 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -582.276911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.676427 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -163.738214 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -578.604338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940587 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.001 local terms energy: -162.407030 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.510 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -578.245036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407176 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.003 local terms energy: -160.124077 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -556.880986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282442 (E_RNA) where: Base-Base interactions energy: -402.589 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.007 local terms energy: -154.686465 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.751 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -521.893450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.893450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278527 (E_RNA) where: Base-Base interactions energy: -388.303 where: short stacking energy: -154.859 Base-Backbone interact. energy: 0.403 local terms energy: -135.082413 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -507.266625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.266625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.369955 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -145.754 Base-Backbone interact. energy: 0.256 local terms energy: -128.119508 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -41.493 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -480.805753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.805753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.016940 (E_RNA) where: Base-Base interactions energy: -352.624 where: short stacking energy: -130.639 Base-Backbone interact. energy: 5.519 local terms energy: -136.662211 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -473.636811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.636811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.297835 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.408 local terms energy: -122.371500 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -398.962922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.962922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.078987 (E_RNA) where: Base-Base interactions energy: -306.653 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.873 local terms energy: -97.553033 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -592.947412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114490 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.003 local terms energy: -164.015102 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.762 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -578.733069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828668 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -156.888691 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -590.224434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427019 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.001 local terms energy: -160.842057 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -52.769 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -579.659789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.659789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804333 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.005 local terms energy: -161.861321 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -561.820700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.820700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375073 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.010 local terms energy: -154.041216 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -46.078 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: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -529.547657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.134909 (E_RNA) where: Base-Base interactions energy: -393.261 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.539 local terms energy: -136.710145 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -508.364803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.364803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065440 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -137.336 Base-Backbone interact. energy: -1.053 local terms energy: -131.981475 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -483.379669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.600182 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.437 local terms energy: -129.397523 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -457.008082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.008082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.942942 (E_RNA) where: Base-Base interactions energy: -333.827 where: short stacking energy: -120.460 Base-Backbone interact. energy: 0.311 local terms energy: -127.427051 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -391.681148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.681148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.742833 (E_RNA) where: Base-Base interactions energy: -289.693 where: short stacking energy: -112.046 Base-Backbone interact. energy: 4.061 local terms energy: -111.111263 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -593.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864107 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.173 local terms energy: -163.452171 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -578.666327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884794 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.008 local terms energy: -158.174020 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -577.991296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420666 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -160.756403 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.429 (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: 350 Temperature: 1.050000 Total energy: -571.518891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.518891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.176127 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.012 local terms energy: -157.635944 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -554.792296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178853 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.001 local terms energy: -143.640024 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -522.035178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.035178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.669803 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -135.487 Base-Backbone interact. energy: -1.864 local terms energy: -149.501017 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -473.828204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.828204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.818152 (E_RNA) where: Base-Base interactions energy: -345.650 where: short stacking energy: -128.657 Base-Backbone interact. energy: -1.547 local terms energy: -128.620340 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -32.534 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -482.487915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.487915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.387387 (E_RNA) where: Base-Base interactions energy: -362.422 where: short stacking energy: -131.949 Base-Backbone interact. energy: 1.815 local terms energy: -122.780370 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -475.177124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.177124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.279297 (E_RNA) where: Base-Base interactions energy: -344.878 where: short stacking energy: -124.447 Base-Backbone interact. energy: 2.906 local terms energy: -134.306454 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -380.156433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.440280 (E_RNA) where: Base-Base interactions energy: -280.415 where: short stacking energy: -104.539 Base-Backbone interact. energy: 0.418 local terms energy: -110.443289 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 10.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -592.600813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952652 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.006 local terms energy: -157.705602 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -584.541570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939730 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.001 local terms energy: -164.657862 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -582.918571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048602 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.000 local terms energy: -167.604103 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -567.394097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616738 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.631 local terms energy: -148.376157 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.978 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: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -559.825248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.197423 (E_RNA) where: Base-Base interactions energy: -412.041 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.001 local terms energy: -148.271494 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -507.270502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.270502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.627505 (E_RNA) where: Base-Base interactions energy: -382.994 where: short stacking energy: -137.065 Base-Backbone interact. energy: 1.401 local terms energy: -126.725910 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -504.831543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.831543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.979702 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -138.416 Base-Backbone interact. energy: 1.288 local terms energy: -122.670177 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -40.716 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -472.799523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.799523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750425 (E_RNA) where: Base-Base interactions energy: -348.724 where: short stacking energy: -132.115 Base-Backbone interact. energy: -1.037 local terms energy: -124.989530 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -491.401386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.401386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531900 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -135.886 Base-Backbone interact. energy: 0.690 local terms energy: -122.220251 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.030 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -396.779543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.779543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.073936 (E_RNA) where: Base-Base interactions energy: -294.150 where: short stacking energy: -104.618 Base-Backbone interact. energy: -0.589 local terms energy: -111.335131 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -594.807189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211144 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.007 local terms energy: -158.788537 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.048 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -586.150884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559964 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.002 local terms energy: -167.968555 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -579.387828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585732 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.001 local terms energy: -162.576626 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.379 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -569.051089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600937 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.003 local terms energy: -158.161777 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -510.930367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.850443 (E_RNA) where: Base-Base interactions energy: -380.391 where: short stacking energy: -140.372 Base-Backbone interact. energy: 0.730 local terms energy: -132.307288 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -554.046119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.046119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412321 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -150.505 Base-Backbone interact. energy: 2.090 local terms energy: -158.143430 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -496.681397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.681397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.491246 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.172 local terms energy: -126.661133 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -486.015188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.015188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471353 (E_RNA) where: Base-Base interactions energy: -357.292 where: short stacking energy: -130.592 Base-Backbone interact. energy: 0.463 local terms energy: -130.642489 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -39.020 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: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -496.563937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.209686 (E_RNA) where: Base-Base interactions energy: -382.720 where: short stacking energy: -143.284 Base-Backbone interact. energy: 2.330 local terms energy: -116.819269 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -38.966 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -351.100783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.100783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.665815 (E_RNA) where: Base-Base interactions energy: -257.383 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.893 local terms energy: -104.389873 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 11.565 (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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -587.981534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618238 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.001 local terms energy: -164.753449 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -588.029345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.029345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502939 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.001 local terms energy: -161.196783 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -584.813751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.813751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991955 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.651 local terms energy: -159.984986 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -567.975984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521936 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.002 local terms energy: -148.732951 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -513.758532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.758532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194778 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -134.743 Base-Backbone interact. energy: 0.350 local terms energy: -138.697944 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -560.644829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.236275 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.004 local terms energy: -156.132867 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -497.145111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.416152 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.412 local terms energy: -122.219116 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -36.645 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -477.337325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.337325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261976 (E_RNA) where: Base-Base interactions energy: -341.107 where: short stacking energy: -123.309 Base-Backbone interact. energy: -1.112 local terms energy: -138.043104 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -484.870206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.870206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.571936 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -138.280 Base-Backbone interact. energy: 0.294 local terms energy: -126.842732 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -356.631982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.631982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.029367 (E_RNA) where: Base-Base interactions energy: -279.780 where: short stacking energy: -86.501 Base-Backbone interact. energy: 3.692 local terms energy: -91.855396 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -584.523365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707911 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.500 local terms energy: -159.709857 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -573.245302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849642 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.007 local terms energy: -153.713686 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.074 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -581.078886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414148 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.001 local terms energy: -159.503073 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.816 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -561.905994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.905994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.415222 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.003 local terms energy: -144.706606 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -567.213795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.213795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652164 (E_RNA) where: Base-Base interactions energy: -413.487 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.198 local terms energy: -153.966904 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -48.704 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: 354 Temperature: 1.150000 Total energy: -512.547751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.547751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.139514 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.368 local terms energy: -132.101176 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -496.294792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.294792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.416480 (E_RNA) where: Base-Base interactions energy: -362.408 where: short stacking energy: -132.073 Base-Backbone interact. energy: -1.290 local terms energy: -134.718272 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.481 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -489.844542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.844542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.803287 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.496 local terms energy: -135.374462 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -480.101091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.121609 (E_RNA) where: Base-Base interactions energy: -353.416 where: short stacking energy: -128.903 Base-Backbone interact. energy: -0.954 local terms energy: -126.750819 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -33.082 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -366.206691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.206691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.917629 (E_RNA) where: Base-Base interactions energy: -272.903 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.256 local terms energy: -101.987393 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 8.711 (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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -589.008205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.008205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414951 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -165.826377 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -583.328861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569379 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.045 local terms energy: -160.081063 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -575.757227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250541 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.000 local terms energy: -164.196458 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -557.209599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827731 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.001 local terms energy: -142.418958 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -554.051034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.219964 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.003 local terms energy: -150.663170 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -45.546 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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -511.161752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.161752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.011687 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -138.567 Base-Backbone interact. energy: 1.798 local terms energy: -135.940989 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -39.058 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -490.656387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.656387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.289246 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -142.065 Base-Backbone interact. energy: 0.395 local terms energy: -119.700124 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -464.464929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.464929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.528300 (E_RNA) where: Base-Base interactions energy: -349.463 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.043 local terms energy: -120.021649 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 5.063 (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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -472.140348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.140348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.905890 (E_RNA) where: Base-Base interactions energy: -343.048 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.829 local terms energy: -130.029725 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -372.886886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.886886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.688460 (E_RNA) where: Base-Base interactions energy: -267.810 where: short stacking energy: -85.349 Base-Backbone interact. energy: 1.307 local terms energy: -110.185299 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 3.802 (S_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: 356 Temperature: 0.900000 Total energy: -590.610248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167853 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.238 local terms energy: -164.786366 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.558 (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: 356 Temperature: 0.950000 Total energy: -578.277248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485893 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.053 local terms energy: -155.700335 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.530 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: 356 Temperature: 1.000000 Total energy: -567.389120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273509 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.001 local terms energy: -156.495174 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -570.988101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.988101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620143 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.019 local terms energy: -156.408936 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -556.718177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858777 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.536 local terms energy: -149.378529 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.750 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -515.287731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.287731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874866 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.885 local terms energy: -134.607446 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -479.647995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.647995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.013859 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.227 local terms energy: -130.749681 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -476.138667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.138667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.281402 (E_RNA) where: Base-Base interactions energy: -353.123 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.955 local terms energy: -124.202961 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -476.038998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.750787 (E_RNA) where: Base-Base interactions energy: -363.866 where: short stacking energy: -131.915 Base-Backbone interact. energy: -1.752 local terms energy: -111.132816 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -38.921 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -396.055249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.055249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.395794 (E_RNA) where: Base-Base interactions energy: -278.771 where: short stacking energy: -93.335 Base-Backbone interact. energy: 0.785 local terms energy: -125.409441 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 7.341 (S_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: 357 Temperature: 0.900000 Total energy: -581.240713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.659834 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.001 local terms energy: -159.184813 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -578.367145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.550674 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.002 local terms energy: -157.024921 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -570.503465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.504270 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.001 local terms energy: -147.871608 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -571.895597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.895597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486062 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.217 local terms energy: -161.476257 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -572.230418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616931 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.012 local terms energy: -152.134823 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -516.098196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.098196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.564610 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -135.588 Base-Backbone interact. energy: 0.833 local terms energy: -137.191780 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -506.690674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.690674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.297256 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.328 local terms energy: -127.802341 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -498.028456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.028456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.134232 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.922 local terms energy: -127.732682 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -39.592 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -468.426322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.426322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.689556 (E_RNA) where: Base-Base interactions energy: -346.238 where: short stacking energy: -133.832 Base-Backbone interact. energy: 1.686 local terms energy: -126.137065 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -377.672196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.672196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.756829 (E_RNA) where: Base-Base interactions energy: -266.809 where: short stacking energy: -87.339 Base-Backbone interact. energy: -1.520 local terms energy: -112.427533 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -586.347344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686085 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.006 local terms energy: -161.082906 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -580.881878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.881878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233733 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.004 local terms energy: -157.479720 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -578.057300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304966 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -157.485873 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -574.934897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163002 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.000 local terms energy: -151.513408 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -50.554 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -556.602316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220649 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.002 local terms energy: -152.552449 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -519.426356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.426356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.371148 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.068 local terms energy: -149.395299 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -40.538 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -484.679494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.679494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.133524 (E_RNA) where: Base-Base interactions energy: -350.512 where: short stacking energy: -115.597 Base-Backbone interact. energy: 2.488 local terms energy: -137.109984 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -473.372914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.372914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.972084 (E_RNA) where: Base-Base interactions energy: -340.108 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.573 local terms energy: -134.291250 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -488.768847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.768847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.314541 (E_RNA) where: Base-Base interactions energy: -368.681 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.064 local terms energy: -121.569745 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.363 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -381.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.167179 (E_RNA) where: Base-Base interactions energy: -291.712 where: short stacking energy: -92.481 Base-Backbone interact. energy: 2.453 local terms energy: -94.908310 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -593.346386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628785 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.001 local terms energy: -167.160080 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -587.864242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084280 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.000 local terms energy: -168.577635 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -580.372462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.372462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.621273 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.019 local terms energy: -158.845569 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -570.503509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.445257 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.376 local terms energy: -152.342599 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -570.766708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.766708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399796 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.241 local terms energy: -153.268911 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -51.771 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -522.248239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.248239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.612793 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -143.243 Base-Backbone interact. energy: 0.293 local terms energy: -147.131686 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.521 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: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -501.038555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.038555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.077787 (E_RNA) where: Base-Base interactions energy: -377.150 where: short stacking energy: -137.541 Base-Backbone interact. energy: 0.527 local terms energy: -126.454440 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -484.244271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.244271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.154104 (E_RNA) where: Base-Base interactions energy: -354.622 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.838 local terms energy: -131.693486 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -479.583248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.583248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.598716 (E_RNA) where: Base-Base interactions energy: -357.777 where: short stacking energy: -131.795 Base-Backbone interact. energy: 1.822 local terms energy: -124.643829 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -406.518205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.518205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.397484 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -102.087 Base-Backbone interact. energy: 0.242 local terms energy: -107.661023 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -595.577129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.577129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.761789 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.005 local terms energy: -166.902411 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -585.036364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253991 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.002 local terms energy: -163.596400 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -573.817984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207833 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.037 local terms energy: -165.237020 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -573.532250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.532250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698694 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.001 local terms energy: -150.183787 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.882 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -563.918679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.918679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271928 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.239 local terms energy: -154.366663 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -516.424292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.424292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.678134 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -142.159 Base-Backbone interact. energy: 0.659 local terms energy: -131.070538 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.773 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -500.329010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.329010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.332493 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -137.383 Base-Backbone interact. energy: -1.133 local terms energy: -130.781994 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -37.125 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -480.609786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.609786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.099593 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.938 local terms energy: -125.680055 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -472.152520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.152520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.936925 (E_RNA) where: Base-Base interactions energy: -345.679 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.206 local terms energy: -129.052677 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -389.655025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.402111 (E_RNA) where: Base-Base interactions energy: -277.617 where: short stacking energy: -101.239 Base-Backbone interact. energy: 2.973 local terms energy: -118.758472 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -593.743369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.743369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184237 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.251 local terms energy: -162.756184 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -589.321527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410130 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.003 local terms energy: -166.696522 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -571.484334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831046 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.005 local terms energy: -160.815149 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -575.245511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.245511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504843 (E_RNA) where: Base-Base interactions energy: -411.904 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.000 local terms energy: -163.600377 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -571.219182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.219182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469047 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.003 local terms energy: -152.088184 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -49.419 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: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -527.834957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.834957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576572 (E_RNA) where: Base-Base interactions energy: -385.601 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.659 local terms energy: -142.316554 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -37.758 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -505.812673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.812673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581826 (E_RNA) where: Base-Base interactions energy: -370.905 where: short stacking energy: -135.157 Base-Backbone interact. energy: -1.621 local terms energy: -135.054989 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.502 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -483.869479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.869479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530861 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.941 local terms energy: -112.628785 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -488.270155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.270155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.897033 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -133.356 Base-Backbone interact. energy: 0.061 local terms energy: -121.340336 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -399.416028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.416028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.165046 (E_RNA) where: Base-Base interactions energy: -314.277 where: short stacking energy: -101.169 Base-Backbone interact. energy: 0.432 local terms energy: -91.320997 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -586.427374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793999 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -163.138 Base-Backbone interact. energy: 1.960 local terms energy: -163.239397 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -586.348324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.348324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590716 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.002 local terms energy: -157.687754 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.584 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -588.149587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.149587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161044 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.000 local terms energy: -160.090197 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -578.476729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.476729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661251 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.013 local terms energy: -160.071172 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -569.941982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.737983 (E_RNA) where: Base-Base interactions energy: -413.432 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.000 local terms energy: -157.305804 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -47.658 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -522.424258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.424258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.672774 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -142.851 Base-Backbone interact. energy: 0.264 local terms energy: -142.828417 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -506.465413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.465413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.481557 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -133.483 Base-Backbone interact. energy: 0.285 local terms energy: -140.635392 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -501.849960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.849960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.166362 (E_RNA) where: Base-Base interactions energy: -374.390 where: short stacking energy: -140.357 Base-Backbone interact. energy: 2.793 local terms energy: -131.569344 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -483.001871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.001871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.126763 (E_RNA) where: Base-Base interactions energy: -348.924 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.384 local terms energy: -137.818647 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -405.552313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.552313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.464951 (E_RNA) where: Base-Base interactions energy: -295.850 where: short stacking energy: -103.628 Base-Backbone interact. energy: 1.443 local terms energy: -117.058017 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -587.864102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986361 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.002 local terms energy: -155.313023 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -581.027031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.027031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374402 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.000 local terms energy: -168.605089 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -584.677963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797555 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.000 local terms energy: -168.626368 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -53.367 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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -576.800441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179431 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.211 local terms energy: -160.093201 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.039562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.039562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.189003 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.001 local terms energy: -153.522093 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -513.109006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.109006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.564642 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -145.456 Base-Backbone interact. energy: 0.530 local terms energy: -134.348372 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -515.657440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.657440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.346275 (E_RNA) where: Base-Base interactions energy: -378.917 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.281 local terms energy: -137.148143 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -515.680675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.680675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.956121 (E_RNA) where: Base-Base interactions energy: -381.478 where: short stacking energy: -134.608 Base-Backbone interact. energy: 0.771 local terms energy: -135.249126 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.167 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: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -481.703431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.703431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.620414 (E_RNA) where: Base-Base interactions energy: -353.153 where: short stacking energy: -125.472 Base-Backbone interact. energy: 0.179 local terms energy: -129.645889 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -33.827 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -400.962940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.962940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.300709 (E_RNA) where: Base-Base interactions energy: -296.154 where: short stacking energy: -108.795 Base-Backbone interact. energy: 0.608 local terms energy: -111.754463 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -587.988807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257529 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.000 local terms energy: -163.429171 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -591.611850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.947806 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.001 local terms energy: -167.320915 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -574.193388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318930 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.346022 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -568.623879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.623879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.881028 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.001 local terms energy: -156.554326 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.018 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -523.358795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.358795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.846902 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -146.193 Base-Backbone interact. energy: 0.364 local terms energy: -141.145393 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.798 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -562.028157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.028157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561267 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.006 local terms energy: -149.987399 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -525.433987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.433987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.253614 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -148.252 Base-Backbone interact. energy: 1.836 local terms energy: -141.668600 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -41.511 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -491.469946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.469946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.388923 (E_RNA) where: Base-Base interactions energy: -370.401 where: short stacking energy: -139.754 Base-Backbone interact. energy: 0.890 local terms energy: -122.877700 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -39.695 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -468.090689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.090689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.971683 (E_RNA) where: Base-Base interactions energy: -349.934 where: short stacking energy: -129.640 Base-Backbone interact. energy: 2.311 local terms energy: -123.348437 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -36.274 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -387.200560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.200560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.941080 (E_RNA) where: Base-Base interactions energy: -268.534 where: short stacking energy: -107.137 Base-Backbone interact. energy: 1.762 local terms energy: -132.168886 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -587.746856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090617 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.001 local terms energy: -162.660353 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -575.396942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.396942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617205 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.049 local terms energy: -157.432157 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -576.537468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812079 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.002 local terms energy: -159.729525 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -577.532197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.993062 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.001 local terms energy: -155.705274 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -526.058280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.058280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.167726 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -135.068 Base-Backbone interact. energy: 1.599 local terms energy: -146.891019 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -559.657092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.887091 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.005 local terms energy: -148.123951 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -517.839402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.839402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709243 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -144.484 Base-Backbone interact. energy: 0.484 local terms energy: -130.882357 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -452.397549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.397549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.332120 (E_RNA) where: Base-Base interactions energy: -335.702 where: short stacking energy: -116.735 Base-Backbone interact. energy: 1.260 local terms energy: -118.890507 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -464.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.434288 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -120.812 Base-Backbone interact. energy: 4.986 local terms energy: -125.665719 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -370.748458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.748458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.753998 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -93.832 Base-Backbone interact. energy: 0.011 local terms energy: -120.792262 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 14.006 (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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -595.047141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112330 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.003 local terms energy: -172.203205 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.838 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -577.401470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632447 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.004 local terms energy: -158.717843 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -581.806012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.806012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.404725 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.001 local terms energy: -161.594728 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -569.598420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162946 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.591 local terms energy: -149.789437 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -562.669962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971272 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.001 local terms energy: -155.821589 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -529.882046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.598929 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -140.134 Base-Backbone interact. energy: 0.166 local terms energy: -145.777687 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -519.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.903125 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -138.052 Base-Backbone interact. energy: 0.834 local terms energy: -137.809658 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -489.336638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.336638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.986208 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.577 local terms energy: -133.747686 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -37.688 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -487.264613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.264613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.015287 (E_RNA) where: Base-Base interactions energy: -353.465 where: short stacking energy: -130.312 Base-Backbone interact. energy: 1.118 local terms energy: -136.668113 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -381.109182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.109182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.321472 (E_RNA) where: Base-Base interactions energy: -285.205 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.532 local terms energy: -99.583790 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -588.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064266 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.001 local terms energy: -162.131607 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -584.335479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573910 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.002 local terms energy: -162.154912 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.315 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -579.225523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.654073 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.002 local terms energy: -153.261746 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -573.900778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650571 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.027 local terms energy: -155.464662 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -562.132866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866108 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.032 local terms energy: -154.925603 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -49.252 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: 367 Temperature: 1.150000 Total energy: -523.170834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627000 (E_RNA) where: Base-Base interactions energy: -394.285 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.219 local terms energy: -129.122375 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -40.150 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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -515.832399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.832399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.394429 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -140.826 Base-Backbone interact. energy: 0.393 local terms energy: -127.750897 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -469.563533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.563533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.302115 (E_RNA) where: Base-Base interactions energy: -340.593 where: short stacking energy: -122.291 Base-Backbone interact. energy: 5.133 local terms energy: -136.842103 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -483.967386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.967386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.592245 (E_RNA) where: Base-Base interactions energy: -349.648 where: short stacking energy: -135.497 Base-Backbone interact. energy: 1.637 local terms energy: -138.580430 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -372.492373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.492373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.213657 (E_RNA) where: Base-Base interactions energy: -262.957 where: short stacking energy: -85.952 Base-Backbone interact. energy: -1.819 local terms energy: -116.437471 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 8.721 (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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -586.186907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558766 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.241 local terms energy: -162.713663 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.482 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -581.426408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.529355 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.006 local terms energy: -162.900033 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -576.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.240007 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.360 local terms energy: -167.689396 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -571.357115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.357115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.611761 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.021 local terms energy: -162.226776 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -568.865418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.865418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248444 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.010 local terms energy: -148.784283 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -523.441432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677137 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.743 local terms energy: -144.825699 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -493.016094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.016094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428104 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -130.144 Base-Backbone interact. energy: -0.426 local terms energy: -123.320731 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -471.765502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.765502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108273 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -129.749 Base-Backbone interact. energy: 1.472 local terms energy: -121.221887 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -35.047 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -415.714946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.714946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.249143 (E_RNA) where: Base-Base interactions energy: -320.124 where: short stacking energy: -116.448 Base-Backbone interact. energy: 4.355 local terms energy: -106.480029 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -469.042863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.042863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.045591 (E_RNA) where: Base-Base interactions energy: -352.774 where: short stacking energy: -134.338 Base-Backbone interact. energy: 0.796 local terms energy: -123.067818 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -587.515236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803580 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.003 local terms energy: -164.905300 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -575.527860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.671574 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.001 local terms energy: -150.827645 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.397 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -568.665926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205020 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.001 local terms energy: -150.278529 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -573.348967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175159 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.010 local terms energy: -154.227133 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.820 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -553.937949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.937949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087000 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.007 local terms energy: -146.482420 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -507.906310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.906310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.679225 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.184 local terms energy: -131.645043 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 1.773 (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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -487.530692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.530692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.328420 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -137.738 Base-Backbone interact. energy: -1.098 local terms energy: -113.622044 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -470.903472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.903472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.315869 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -122.652 Base-Backbone interact. energy: -0.204 local terms energy: -117.938300 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -474.334877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.334877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.789507 (E_RNA) where: Base-Base interactions energy: -349.626 where: short stacking energy: -122.003 Base-Backbone interact. energy: 0.897 local terms energy: -127.060919 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -472.428937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.428937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658995 (E_RNA) where: Base-Base interactions energy: -341.076 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.857 local terms energy: -133.725449 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -40.428 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -592.320688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478002 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.001 local terms energy: -165.215657 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -579.849402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.145531 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.221 local terms energy: -164.333099 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -578.916148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974194 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.000 local terms energy: -164.221768 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -568.276254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.276254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749789 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.003 local terms energy: -145.877919 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -548.954334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.954334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155530 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.005 local terms energy: -133.895543 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -512.139628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.139628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190676 (E_RNA) where: Base-Base interactions energy: -369.641 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.831 local terms energy: -142.717967 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -502.042867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.687829 (E_RNA) where: Base-Base interactions energy: -366.434 where: short stacking energy: -133.361 Base-Backbone interact. energy: 0.063 local terms energy: -136.316948 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -477.521035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.521035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.530884 (E_RNA) where: Base-Base interactions energy: -344.559 where: short stacking energy: -126.391 Base-Backbone interact. energy: 0.808 local terms energy: -135.779786 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -476.440380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.440380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.167753 (E_RNA) where: Base-Base interactions energy: -356.517 where: short stacking energy: -127.684 Base-Backbone interact. energy: -1.150 local terms energy: -119.603394 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -464.651819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.651819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.097511 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -127.805 Base-Backbone interact. energy: 2.558 local terms energy: -120.880715 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -585.091526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.091526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447202 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.001 local terms energy: -159.954633 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.278 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -592.902139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.902139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034314 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.020 local terms energy: -161.647878 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -580.675513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.675513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977572 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.215 local terms energy: -156.316796 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -560.281125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017478 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.001 local terms energy: -157.811912 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -546.362577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618495 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.006 local terms energy: -145.508387 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -515.730909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.730909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.629764 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -139.196 Base-Backbone interact. energy: -1.223 local terms energy: -152.033292 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -532.782426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.782426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061661 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -149.178 Base-Backbone interact. energy: 3.441 local terms energy: -137.301741 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -494.138913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.138913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.188372 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -136.750 Base-Backbone interact. energy: 1.480 local terms energy: -123.742707 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -486.981845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.981845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.990895 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -133.681 Base-Backbone interact. energy: 1.850 local terms energy: -125.940164 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -39.262 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: 371 Temperature: 1.350000 Total energy: -475.263637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.263637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.938932 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -137.447 Base-Backbone interact. energy: 9.121 local terms energy: -125.132124 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -586.883837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.079217 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.042 local terms energy: -157.211771 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -47.836 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -582.670261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957997 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.024 local terms energy: -167.198309 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -579.637022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761867 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.257 local terms energy: -161.021039 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -573.688968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.688968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466636 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.002 local terms energy: -153.325450 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.250 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -519.638665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.638665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473645 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.028 local terms energy: -145.983080 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -550.923622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.923622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725463 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.011 local terms energy: -152.624254 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -51.061 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -514.947409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.947409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.438385 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -137.604 Base-Backbone interact. energy: 4.109 local terms energy: -138.138121 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -495.064323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.064323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348926 (E_RNA) where: Base-Base interactions energy: -370.074 where: short stacking energy: -135.810 Base-Backbone interact. energy: -0.439 local terms energy: -125.835134 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -38.773 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: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -468.277727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.277727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.245093 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -129.578 Base-Backbone interact. energy: 2.119 local terms energy: -122.798101 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -456.673393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.673393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.148202 (E_RNA) where: Base-Base interactions energy: -337.543 where: short stacking energy: -129.997 Base-Backbone interact. energy: 2.311 local terms energy: -126.916906 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 5.475 (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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -591.329290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.329290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827375 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.002 local terms energy: -163.720752 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.906 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -588.405718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.617507 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.002 local terms energy: -164.921596 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -576.535125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691094 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.007 local terms energy: -165.435312 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -568.432658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763622 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.138 local terms energy: -157.455670 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -530.765244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.765244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.426570 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -135.959 Base-Backbone interact. energy: 0.123 local terms energy: -152.847202 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -40.083 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -557.869369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140548 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.581 local terms energy: -147.712980 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -51.935 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -511.373775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.373775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.206977 (E_RNA) where: Base-Base interactions energy: -378.550 where: short stacking energy: -142.154 Base-Backbone interact. energy: 0.583 local terms energy: -134.239381 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -478.862889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.862889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.952893 (E_RNA) where: Base-Base interactions energy: -361.509 where: short stacking energy: -128.877 Base-Backbone interact. energy: 1.280 local terms energy: -119.724275 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -37.587 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -485.916799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.916799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255282 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.039 local terms energy: -119.825833 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -457.921634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.480063 (E_RNA) where: Base-Base interactions energy: -332.013 where: short stacking energy: -131.277 Base-Backbone interact. energy: 0.417 local terms energy: -134.280492 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -582.540735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694114 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.001 local terms energy: -163.392666 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.597 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -588.941460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125237 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.217 local terms energy: -171.335940 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -572.645820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.645820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961732 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.001 local terms energy: -150.954969 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -51.169 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -561.431285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808400 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.048 local terms energy: -155.094715 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.806 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -557.391654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.391654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877745 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.005 local terms energy: -150.116341 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -535.987994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.987994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.318570 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -141.499 Base-Backbone interact. energy: 0.866 local terms energy: -147.295832 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -40.401 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -492.277128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.277128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.582196 (E_RNA) where: Base-Base interactions energy: -353.243 where: short stacking energy: -126.751 Base-Backbone interact. energy: -0.826 local terms energy: -139.513039 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -504.455332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.455332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.253963 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.232 local terms energy: -130.798318 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -485.951122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.951122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050736 (E_RNA) where: Base-Base interactions energy: -368.491 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.216 local terms energy: -118.343904 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -38.880 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -451.369573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.369573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.889825 (E_RNA) where: Base-Base interactions energy: -324.136 where: short stacking energy: -121.484 Base-Backbone interact. energy: -0.117 local terms energy: -129.637273 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -587.220124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448647 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.173 local terms energy: -159.018546 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.335 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: 375 Temperature: 0.950000 Total energy: -586.420374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.420374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833796 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.293 local terms energy: -160.155230 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -572.252939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.561236 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.244 local terms energy: -160.394703 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -567.855249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.855249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.066309 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.281 local terms energy: -155.466294 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -547.192687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.345099 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.053 local terms energy: -144.401210 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -502.703571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.703571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.459802 (E_RNA) where: Base-Base interactions energy: -366.251 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.863 local terms energy: -136.346026 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -35.771 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -507.022599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.666507 (E_RNA) where: Base-Base interactions energy: -371.548 where: short stacking energy: -129.411 Base-Backbone interact. energy: 0.328 local terms energy: -136.445876 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.136 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -489.704136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.704136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.319939 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -137.201 Base-Backbone interact. energy: 0.113 local terms energy: -123.495212 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -39.844 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -476.897390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.897390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.595562 (E_RNA) where: Base-Base interactions energy: -339.956 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.240 local terms energy: -141.399235 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -450.955241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.955241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.402242 (E_RNA) where: Base-Base interactions energy: -341.844 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.068 local terms energy: -114.490059 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 5.447 (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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -584.629502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.629502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944754 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.002 local terms energy: -160.085302 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -583.795706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927257 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.004 local terms energy: -158.312234 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.115 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -575.606311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990083 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.289 local terms energy: -159.473043 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -567.493974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.589294 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.005 local terms energy: -156.070824 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.348 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -563.254874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.722886 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.001 local terms energy: -157.447542 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -513.919248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.919248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.748955 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -141.854 Base-Backbone interact. energy: 0.313 local terms energy: -128.910013 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -41.784 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -509.013125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.558296 (E_RNA) where: Base-Base interactions energy: -373.649 where: short stacking energy: -133.292 Base-Backbone interact. energy: -1.432 local terms energy: -134.476643 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -38.569 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -502.398972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.398972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.175495 (E_RNA) where: Base-Base interactions energy: -368.719 where: short stacking energy: -131.506 Base-Backbone interact. energy: 1.193 local terms energy: -135.650094 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -466.252783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.252783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.892400 (E_RNA) where: Base-Base interactions energy: -349.514 where: short stacking energy: -129.352 Base-Backbone interact. energy: 0.962 local terms energy: -121.340098 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -460.448788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.448788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.618150 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -118.112 Base-Backbone interact. energy: 0.186 local terms energy: -122.015745 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -593.531528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760003 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.290 local terms energy: -165.246385 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -591.139682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380257 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.004 local terms energy: -159.689364 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -52.081 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: 377 Temperature: 1.000000 Total energy: -568.823804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.277993 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.047 local terms energy: -163.321826 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.839 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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -565.974983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.974983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339699 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.588 local terms energy: -155.048671 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -570.783154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978143 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.019 local terms energy: -161.734067 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -518.511669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.511669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.303497 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -135.920 Base-Backbone interact. energy: 1.261 local terms energy: -137.686170 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -42.327 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -493.049788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.049788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.230748 (E_RNA) where: Base-Base interactions energy: -356.417 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.475 local terms energy: -137.338191 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -39.484 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -477.901955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.901955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.243009 (E_RNA) where: Base-Base interactions energy: -350.335 where: short stacking energy: -137.577 Base-Backbone interact. energy: 2.383 local terms energy: -132.290624 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -39.044 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -481.974766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.974766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.700099 (E_RNA) where: Base-Base interactions energy: -351.193 where: short stacking energy: -137.745 Base-Backbone interact. energy: 1.639 local terms energy: -136.146406 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.247 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -478.975396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.975396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.447091 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -134.091 Base-Backbone interact. energy: 0.735 local terms energy: -114.867679 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.985 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -595.173950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434933 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.003 local terms energy: -160.257318 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -51.463 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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -586.722913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949153 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.013 local terms energy: -160.684323 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -579.769514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945143 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.002 local terms energy: -146.183247 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -563.167473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530400 (E_RNA) where: Base-Base interactions energy: -405.775 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.010 local terms energy: -157.745217 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -46.952 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -552.363016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.363016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845361 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.001 local terms energy: -150.014551 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -516.325474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.325474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813695 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -132.311 Base-Backbone interact. energy: 0.242 local terms energy: -141.147858 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -519.423317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.423317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.229696 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -143.611 Base-Backbone interact. energy: 5.672 local terms energy: -139.615305 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -38.370 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -474.496619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.905483 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.273 local terms energy: -131.281012 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -484.245370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.245370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.279938 (E_RNA) where: Base-Base interactions energy: -357.993 where: short stacking energy: -128.519 Base-Backbone interact. energy: 3.401 local terms energy: -130.687909 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -36.745 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: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -454.110311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.110311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.441391 (E_RNA) where: Base-Base interactions energy: -331.287 where: short stacking energy: -125.928 Base-Backbone interact. energy: 0.978 local terms energy: -126.132495 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -587.249466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.667111 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.001 local terms energy: -158.584823 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -581.691641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.691641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200134 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.002 local terms energy: -164.611302 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -577.256122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.256122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415498 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -161.331 Base-Backbone interact. energy: 1.322 local terms energy: -154.875453 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -572.228985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673333 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.414 local terms energy: -162.753232 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -49.145 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -558.835270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425282 (E_RNA) where: Base-Base interactions energy: -414.038 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.323 local terms energy: -145.064467 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -514.545733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.545733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.949161 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.922 local terms energy: -139.623361 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -492.231353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.231353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156968 (E_RNA) where: Base-Base interactions energy: -366.031 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.313 local terms energy: -127.812402 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.564 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -485.507923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.507923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.865629 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -138.167 Base-Backbone interact. energy: 0.724 local terms energy: -130.835566 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -471.820146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.820146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.949790 (E_RNA) where: Base-Base interactions energy: -357.987 where: short stacking energy: -128.228 Base-Backbone interact. energy: -0.520 local terms energy: -117.443046 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -477.020930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.020930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.644641 (E_RNA) where: Base-Base interactions energy: -349.349 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.375 local terms energy: -127.920656 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -40.516 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: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -587.546463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954085 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.207 local terms energy: -157.707591 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -578.308042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411013 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.000 local terms energy: -161.211898 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -580.132859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257048 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.002 local terms energy: -156.699828 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -573.641262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.870705 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.001 local terms energy: -161.892474 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -563.580884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.653608 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.001 local terms energy: -156.075005 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.430 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -520.001288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.001288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.676739 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -140.321 Base-Backbone interact. energy: -1.741 local terms energy: -136.559809 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -500.182464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.182464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660848 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -127.058 Base-Backbone interact. energy: -1.051 local terms energy: -140.006030 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -38.517 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: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -492.486162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.486162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.072610 (E_RNA) where: Base-Base interactions energy: -349.538 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.708 local terms energy: -143.826693 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -489.563140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.563140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.790953 (E_RNA) where: Base-Base interactions energy: -361.714 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.325 local terms energy: -128.752219 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -465.500410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.500410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.463269 (E_RNA) where: Base-Base interactions energy: -339.299 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.350 local terms energy: -126.814060 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -38.342 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -586.246060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654156 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.011 local terms energy: -166.702921 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -577.525749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743073 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.289 local terms energy: -157.558038 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -569.801895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246020 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.001 local terms energy: -157.241115 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -570.204250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.905972 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.000 local terms energy: -167.815494 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -561.829113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359111 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.001 local terms energy: -151.669765 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -526.675982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.675982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.430508 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.221 local terms energy: -150.604920 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -509.761006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.761006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.265961 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -138.611 Base-Backbone interact. energy: -1.947 local terms energy: -130.891641 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -482.789900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.789900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045259 (E_RNA) where: Base-Base interactions energy: -360.259 where: short stacking energy: -132.815 Base-Backbone interact. energy: 0.946 local terms energy: -125.731466 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -9.264 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -39.847 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -475.140132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827155 (E_RNA) where: Base-Base interactions energy: -336.870 where: short stacking energy: -128.795 Base-Backbone interact. energy: 4.774 local terms energy: -145.730452 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -470.655268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.962214 (E_RNA) where: Base-Base interactions energy: -341.415 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.907 local terms energy: -133.639955 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 5.307 (S_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: 382 Temperature: 0.900000 Total energy: -587.971733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258035 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.001 local terms energy: -169.441757 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -582.063216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197020 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.004 local terms energy: -152.028921 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -580.464261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.464261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.680217 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.001 local terms energy: -164.228585 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -570.332543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418010 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.001 local terms energy: -156.696412 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -556.893784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099061 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.002 local terms energy: -138.903274 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -510.500952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.500952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.685677 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -138.928 Base-Backbone interact. energy: 0.088 local terms energy: -144.927403 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -496.713209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.713209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395488 (E_RNA) where: Base-Base interactions energy: -363.857 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.860 local terms energy: -132.678705 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -38.496 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -502.283765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.283765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000235 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -135.180 Base-Backbone interact. energy: -1.170 local terms energy: -120.001303 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -471.423463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.423463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.087022 (E_RNA) where: Base-Base interactions energy: -347.134 where: short stacking energy: -127.754 Base-Backbone interact. energy: -0.484 local terms energy: -125.469149 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -474.847163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.847163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005176 (E_RNA) where: Base-Base interactions energy: -351.677 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.434 local terms energy: -124.894634 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -581.224529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657354 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.009 local terms energy: -165.590462 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -583.013346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395973 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.001 local terms energy: -171.249390 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -570.849366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206698 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.035 local terms energy: -154.077256 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -558.826518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.826518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024015 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.003 local terms energy: -159.743226 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -568.775829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430752 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.001 local terms energy: -154.636436 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -511.509917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.509917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.428710 (E_RNA) where: Base-Base interactions energy: -364.408 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.977 local terms energy: -148.044195 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -493.870352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.870352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103335 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -138.917 Base-Backbone interact. energy: 0.387 local terms energy: -127.823284 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -489.715549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.715549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.894274 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.539 local terms energy: -126.423744 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -33.697 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: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -487.040312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.040312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.239826 (E_RNA) where: Base-Base interactions energy: -363.390 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.373 local terms energy: -125.476693 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -463.199806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.199806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.772185 (E_RNA) where: Base-Base interactions energy: -356.101 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.810 local terms energy: -107.861622 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -35.871 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -589.795271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.795271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162050 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -172.619093 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.836 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: 384 Temperature: 0.950000 Total energy: -583.418000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581013 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.000 local terms energy: -154.820857 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -571.409158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.947837 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.001 local terms energy: -158.893371 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -565.118555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.722109 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.137 local terms energy: -155.666395 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -561.722221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.722221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255789 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.576 local terms energy: -157.283204 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -515.237508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.237508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.429288 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -136.174 Base-Backbone interact. energy: -0.090 local terms energy: -147.409180 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -475.735755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.124311 (E_RNA) where: Base-Base interactions energy: -362.997 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.424 local terms energy: -113.702645 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -485.087245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.087245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.488468 (E_RNA) where: Base-Base interactions energy: -357.301 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.919 local terms energy: -128.268639 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -511.105736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.105736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.761577 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -137.147 Base-Backbone interact. energy: 0.882 local terms energy: -128.825408 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -469.004794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.004794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.708134 (E_RNA) where: Base-Base interactions energy: -350.729 where: short stacking energy: -128.668 Base-Backbone interact. energy: -0.329 local terms energy: -120.649995 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -37.767 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -592.141369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290473 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.037 local terms energy: -168.446599 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -582.946665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191307 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.587 local terms energy: -162.718856 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -583.367250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782830 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.001 local terms energy: -163.337254 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -559.369775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655551 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.015 local terms energy: -147.152571 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.996 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -566.452546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.452546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104201 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.001 local terms energy: -159.920421 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -508.742450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.742450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.785604 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -132.603 Base-Backbone interact. energy: 0.263 local terms energy: -143.923113 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -36.890 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -489.769143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.769143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.507640 (E_RNA) where: Base-Base interactions energy: -363.970 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.734 local terms energy: -127.803402 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -502.072650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.072650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.998600 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -137.166 Base-Backbone interact. energy: 0.265 local terms energy: -129.938966 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -468.842426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.842426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.692966 (E_RNA) where: Base-Base interactions energy: -347.857 where: short stacking energy: -128.752 Base-Backbone interact. energy: 0.168 local terms energy: -122.004495 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -39.583 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -473.040937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.040937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.939005 (E_RNA) where: Base-Base interactions energy: -352.185 where: short stacking energy: -122.799 Base-Backbone interact. energy: 1.082 local terms energy: -125.923808 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -583.593025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.593025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735991 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.324815 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.462 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -583.818201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362505 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.731 local terms energy: -163.856036 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.471 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: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -580.402278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525589 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.000 local terms energy: -157.557642 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.123 (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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -565.980280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.446089 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.023 local terms energy: -155.887241 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.931 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -569.209702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305286 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.002 local terms energy: -160.563380 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -499.534107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.534107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015180 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -141.182 Base-Backbone interact. energy: 3.680 local terms energy: -142.834059 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -39.283 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -518.386718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.386718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255994 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -136.850 Base-Backbone interact. energy: -1.674 local terms energy: -138.719094 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -39.928 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -486.977009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.977009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.028977 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.157 local terms energy: -116.736834 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -480.673880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.673880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.574666 (E_RNA) where: Base-Base interactions energy: -360.617 where: short stacking energy: -129.503 Base-Backbone interact. energy: 0.758 local terms energy: -121.715610 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -477.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.981127 (E_RNA) where: Base-Base interactions energy: -349.525 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.452 local terms energy: -132.004595 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -586.759464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808956 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.000 local terms energy: -157.280185 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.806 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -581.638968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.243867 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.002 local terms energy: -166.506204 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -589.755268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883141 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.001 local terms energy: -160.192107 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.019 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -575.163080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.163080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330997 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.023 local terms energy: -149.984279 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -554.001729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.001729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505620 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.009 local terms energy: -147.194256 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -515.729310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.729310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.199421 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.896 local terms energy: -139.715564 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -512.902334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.902334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.753625 (E_RNA) where: Base-Base interactions energy: -380.136 where: short stacking energy: -138.070 Base-Backbone interact. energy: -0.822 local terms energy: -132.796007 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -39.623 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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -487.603455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.603455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035797 (E_RNA) where: Base-Base interactions energy: -364.192 where: short stacking energy: -129.108 Base-Backbone interact. energy: 0.548 local terms energy: -127.391781 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -481.259975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.259975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.081477 (E_RNA) where: Base-Base interactions energy: -377.761 where: short stacking energy: -136.022 Base-Backbone interact. energy: 0.558 local terms energy: -104.878240 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -37.213 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -443.497654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.497654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.559119 (E_RNA) where: Base-Base interactions energy: -317.483 where: short stacking energy: -120.183 Base-Backbone interact. energy: -0.774 local terms energy: -132.302262 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -591.050702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.050702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223009 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.002 local terms energy: -164.774803 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -580.333777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.333777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.430867 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.001 local terms energy: -162.211638 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.089 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: 388 Temperature: 1.000000 Total energy: -575.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938401 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.007 local terms energy: -156.917498 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -561.281808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.281808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362828 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.001 local terms energy: -148.343397 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.916 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -516.644332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.644332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225065 (E_RNA) where: Base-Base interactions energy: -388.622 where: short stacking energy: -144.331 Base-Backbone interact. energy: 3.470 local terms energy: -132.073830 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -39.810 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -557.407818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.407818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431635 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.036 local terms energy: -149.366361 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -493.086494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.086494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.463649 (E_RNA) where: Base-Base interactions energy: -368.579 where: short stacking energy: -129.952 Base-Backbone interact. energy: 0.352 local terms energy: -126.236349 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -506.773363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.773363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.384066 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.720 local terms energy: -131.629927 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -471.368003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.368003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.156687 (E_RNA) where: Base-Base interactions energy: -339.324 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.179 local terms energy: -134.668279 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -455.324818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.324818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.398076 (E_RNA) where: Base-Base interactions energy: -342.206 where: short stacking energy: -121.149 Base-Backbone interact. energy: 0.886 local terms energy: -116.078150 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -590.634660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896660 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.001 local terms energy: -159.959769 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -586.866294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048092 (E_RNA) where: Base-Base interactions energy: -421.733 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.005 local terms energy: -165.310721 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.950 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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -579.189066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.638537 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.002 local terms energy: -161.892399 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -575.310419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483286 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.004 local terms energy: -159.858307 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -518.529753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.529753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954857 (E_RNA) where: Base-Base interactions energy: -379.345 where: short stacking energy: -136.982 Base-Backbone interact. energy: 0.603 local terms energy: -144.213214 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -40.830 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: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -563.960992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104318 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.011 local terms energy: -153.177997 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -509.204807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.204807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.611190 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.977 local terms energy: -144.784412 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -487.542094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.542094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.132566 (E_RNA) where: Base-Base interactions energy: -356.005 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.510 local terms energy: -132.099160 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -494.108443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.108443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147977 (E_RNA) where: Base-Base interactions energy: -367.672 where: short stacking energy: -139.816 Base-Backbone interact. energy: 4.737 local terms energy: -132.212122 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -38.435 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -445.898683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.898683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.170138 (E_RNA) where: Base-Base interactions energy: -329.729 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.644 local terms energy: -117.796639 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -34.395 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -586.974117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051609 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.000 local terms energy: -171.456405 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -586.405227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.405227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744856 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.014 local terms energy: -159.420075 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -574.602169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210764 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.016 local terms energy: -157.740208 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -52.520 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -577.234688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580877 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.000 local terms energy: -158.199394 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -560.640645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861576 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.003 local terms energy: -150.245733 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -532.549444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142188 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.331 local terms energy: -141.899724 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -493.123634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.750380 (E_RNA) where: Base-Base interactions energy: -354.759 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.895 local terms energy: -139.096176 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -478.963381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.963381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.078140 (E_RNA) where: Base-Base interactions energy: -360.155 where: short stacking energy: -134.006 Base-Backbone interact. energy: -1.174 local terms energy: -118.897578 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -494.151244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.151244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.400755 (E_RNA) where: Base-Base interactions energy: -361.746 where: short stacking energy: -134.673 Base-Backbone interact. energy: 1.133 local terms energy: -134.788550 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.439 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -432.062227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.062227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.639905 (E_RNA) where: Base-Base interactions energy: -322.409 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.747 local terms energy: -114.483665 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -590.472307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713924 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.006 local terms energy: -159.623120 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -577.909213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251747 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.003 local terms energy: -161.459769 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.038 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -579.514768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599265 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.954991 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -564.579263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961354 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.284 local terms energy: -149.848399 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -563.953837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.166052 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.001 local terms energy: -148.450342 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -516.265393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.265393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.327646 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -140.112 Base-Backbone interact. energy: -0.438 local terms energy: -143.995474 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -489.233305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.233305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.446279 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -128.199 Base-Backbone interact. energy: -0.252 local terms energy: -128.415131 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -37.315 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -517.457907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.457907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.253629 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.327 local terms energy: -128.054594 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -478.741339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.741339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.883471 (E_RNA) where: Base-Base interactions energy: -356.609 where: short stacking energy: -129.229 Base-Backbone interact. energy: 0.101 local terms energy: -123.724018 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -451.204429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.204429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.368266 (E_RNA) where: Base-Base interactions energy: -327.525 where: short stacking energy: -119.845 Base-Backbone interact. energy: -0.584 local terms energy: -131.390798 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -589.626243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.767565 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.068 local terms energy: -173.756385 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -583.102908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569463 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.006 local terms energy: -153.794391 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -578.029542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207882 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.001 local terms energy: -165.179258 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -573.881975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349503 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.005 local terms energy: -156.972803 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -51.158 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -576.160489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.160489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628625 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.012 local terms energy: -159.327136 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -520.154288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.154288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.718366 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -135.818 Base-Backbone interact. energy: 1.722 local terms energy: -137.983399 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -518.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.259131 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -137.187 Base-Backbone interact. energy: 2.786 local terms energy: -140.950252 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -496.774659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.774659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046914 (E_RNA) where: Base-Base interactions energy: -372.535 where: short stacking energy: -131.984 Base-Backbone interact. energy: -1.693 local terms energy: -123.819331 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -39.115 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -472.203244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.239817 (E_RNA) where: Base-Base interactions energy: -345.231 where: short stacking energy: -127.061 Base-Backbone interact. energy: 1.481 local terms energy: -130.489754 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -459.452375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.452375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.768882 (E_RNA) where: Base-Base interactions energy: -339.450 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.192 local terms energy: -122.331255 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 2.317 (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: 393 Temperature: 0.900000 Total energy: -594.321561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.321561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421951 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.001 local terms energy: -165.086007 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -584.893713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.893713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325743 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.242 local terms energy: -162.225897 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -573.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.241056 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.004 local terms energy: -159.174667 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -570.017411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335264 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.002 local terms energy: -160.963889 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -565.661382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832771 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.004 local terms energy: -156.495284 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -48.405 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -516.516111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961227 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -143.973 Base-Backbone interact. energy: -0.111 local terms energy: -131.844813 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -499.739636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.739636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.603995 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.342 local terms energy: -130.440949 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -483.785926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.785926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.989254 (E_RNA) where: Base-Base interactions energy: -363.828 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.318 local terms energy: -125.843309 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -483.056507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.056507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.230852 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.469 local terms energy: -126.270038 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -438.321255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.321255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.159151 (E_RNA) where: Base-Base interactions energy: -320.992 where: short stacking energy: -119.853 Base-Backbone interact. energy: 0.454 local terms energy: -122.620501 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -591.872261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115131 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.158 local terms energy: -162.322086 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -47.913 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -578.392940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616644 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.000 local terms energy: -152.531297 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -48.246 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -574.150002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325507 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.000 local terms energy: -163.632498 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.083 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -573.731717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958266 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.002 local terms energy: -152.640952 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -534.528719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.528719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873348 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -148.046 Base-Backbone interact. energy: 2.860 local terms energy: -137.263013 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.656 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: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -554.544657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434688 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.010 local terms energy: -151.483689 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.752 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -489.853582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.853582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.460233 (E_RNA) where: Base-Base interactions energy: -365.649 where: short stacking energy: -138.038 Base-Backbone interact. energy: 1.737 local terms energy: -126.547917 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -503.969967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369739 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -139.350 Base-Backbone interact. energy: 4.240 local terms energy: -123.934447 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -438.979988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.979988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.931581 (E_RNA) where: Base-Base interactions energy: -310.768 where: short stacking energy: -119.388 Base-Backbone interact. energy: 4.047 local terms energy: -136.210654 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -463.832128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.832128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.722247 (E_RNA) where: Base-Base interactions energy: -356.011 where: short stacking energy: -134.536 Base-Backbone interact. energy: -1.678 local terms energy: -112.996497 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -598.237212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.237212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496690 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.001 local terms energy: -165.324254 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -571.984997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203567 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.001 local terms energy: -150.050489 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -574.526869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152407 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.011 local terms energy: -158.635193 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.054 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -532.733403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.333741 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -148.580 Base-Backbone interact. energy: 0.394 local terms energy: -134.282623 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -554.033385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079554 (E_RNA) where: Base-Base interactions energy: -404.577 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.094 local terms energy: -152.409007 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -493.644531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.644531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.627135 (E_RNA) where: Base-Base interactions energy: -358.379 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.056 local terms energy: -137.191979 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -38.296 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -539.908160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.908160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458833 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.034 local terms energy: -143.409114 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -46.519 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -485.538330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.538330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.502798 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.780 local terms energy: -123.408076 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -486.982701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.982701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.678269 (E_RNA) where: Base-Base interactions energy: -351.795 where: short stacking energy: -129.285 Base-Backbone interact. energy: -1.804 local terms energy: -138.079469 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -477.590271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.590271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.926873 (E_RNA) where: Base-Base interactions energy: -363.374 where: short stacking energy: -129.059 Base-Backbone interact. energy: 3.460 local terms energy: -119.751801 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -590.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147317 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -166.880082 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -584.598160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684288 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -160.743092 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -547.223471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.223471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.186318 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -151.595 Base-Backbone interact. energy: 0.863 local terms energy: -148.343639 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -41.400 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -568.075933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.075933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508138 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.002 local terms energy: -161.086839 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -510.403646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.403646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.066340 (E_RNA) where: Base-Base interactions energy: -375.484 where: short stacking energy: -135.845 Base-Backbone interact. energy: 1.841 local terms energy: -137.992367 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -557.453573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.453573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086044 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.014 local terms energy: -152.293551 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -551.135751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.135751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.569893 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.182 local terms energy: -154.734516 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -490.812865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.554535 (E_RNA) where: Base-Base interactions energy: -351.146 where: short stacking energy: -133.865 Base-Backbone interact. energy: -1.001 local terms energy: -141.407816 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -485.062177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.062177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.325161 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -138.228 Base-Backbone interact. energy: 0.022 local terms energy: -110.540608 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -474.276462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.276462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190773 (E_RNA) where: Base-Base interactions energy: -341.434 where: short stacking energy: -127.803 Base-Backbone interact. energy: -1.609 local terms energy: -135.147924 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -594.109517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598803 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.001 local terms energy: -167.210065 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -551.955800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.955800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143807 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.452 local terms energy: -146.849880 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -41.400 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -577.738444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.216116 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.014 local terms energy: -163.205839 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -568.760295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.760295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275931 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.415 local terms energy: -158.683378 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -497.017133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.206382 (E_RNA) where: Base-Base interactions energy: -362.404 where: short stacking energy: -146.511 Base-Backbone interact. energy: 3.236 local terms energy: -140.840725 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -553.666673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162112 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -153.041 Base-Backbone interact. energy: 0.206 local terms energy: -155.989396 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -544.688569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490571 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.014 local terms energy: -139.630995 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -494.931187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.931187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.001141 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -135.264 Base-Backbone interact. energy: 2.176 local terms energy: -123.370102 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -480.309655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.309655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.612666 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.448 local terms energy: -136.312142 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -480.339716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.339716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.400330 (E_RNA) where: Base-Base interactions energy: -354.546 where: short stacking energy: -126.541 Base-Backbone interact. energy: 0.497 local terms energy: -127.351456 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -591.708528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.172628 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -167.432985 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -51.855 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -551.603368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.603368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.831077 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.060 local terms energy: -148.860966 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -584.592663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729615 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.001 local terms energy: -155.096468 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -574.824572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.824572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157471 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.042 local terms energy: -157.249866 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -550.595702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932928 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.009 local terms energy: -145.501691 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.271 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -494.186674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.186674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.245036 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.397 local terms energy: -129.791688 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.058 (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: 398 Temperature: 1.200000 Total energy: -536.952674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.952674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.126253 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.002 local terms energy: -125.878692 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -482.557581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.839241 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.126 local terms energy: -134.106910 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -505.045751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.045751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926841 (E_RNA) where: Base-Base interactions energy: -378.311 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.289 local terms energy: -130.039676 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -475.410749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.410749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.864970 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -132.254 Base-Backbone interact. energy: 1.505 local terms energy: -109.843881 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.085 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -607.632854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.632854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.805225 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.211 local terms energy: -172.283718 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -50.727 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -584.793958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223147 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.002 local terms energy: -163.622907 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.677 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: 399 Temperature: 1.000000 Total energy: -539.623899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158063 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.468 local terms energy: -149.937109 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -570.780967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182039 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.157 local terms energy: -159.487782 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -556.145344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448606 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -163.456 Base-Backbone interact. energy: 0.090 local terms energy: -150.769494 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -550.314963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.314963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.772609 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.188 local terms energy: -147.185455 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -50.713 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: 399 Temperature: 1.200000 Total energy: -482.478005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.478005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.104832 (E_RNA) where: Base-Base interactions energy: -363.023 where: short stacking energy: -133.756 Base-Backbone interact. energy: 1.731 local terms energy: -123.618621 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -509.654913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.654913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.888271 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -138.629 Base-Backbone interact. energy: 1.485 local terms energy: -132.985608 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -486.192732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.192732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.643660 (E_RNA) where: Base-Base interactions energy: -358.148 where: short stacking energy: -128.388 Base-Backbone interact. energy: -1.506 local terms energy: -129.989845 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -469.266093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.266093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.761418 (E_RNA) where: Base-Base interactions energy: -341.137 where: short stacking energy: -121.669 Base-Backbone interact. energy: 0.952 local terms energy: -131.576537 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -36.518 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -593.606184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690051 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.001 local terms energy: -162.060338 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -590.860700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011914 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.000 local terms energy: -169.257201 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -52.020 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -578.749078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054058 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.003 local terms energy: -166.799116 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -47.634 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -535.184062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739368 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.383 local terms energy: -144.129566 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -560.285208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.285208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167930 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.127 local terms energy: -158.342850 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.704 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -545.649282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.649282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675352 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.193 local terms energy: -139.179545 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -515.121810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.703299 (E_RNA) where: Base-Base interactions energy: -376.959 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.584 local terms energy: -138.159654 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -457.479296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.479296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.593811 (E_RNA) where: Base-Base interactions energy: -336.660 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.419 local terms energy: -124.514998 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 4.115 (S_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: 400 Temperature: 1.300000 Total energy: -475.717758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.717758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.214267 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -130.355 Base-Backbone interact. energy: 1.162 local terms energy: -126.030660 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -472.706730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173322 (E_RNA) where: Base-Base interactions energy: -334.569 where: short stacking energy: -125.406 Base-Backbone interact. energy: 2.370 local terms energy: -143.974246 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -591.590594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687073 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.001 local terms energy: -166.047877 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -585.680405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002233 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.122 local terms energy: -157.685444 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -585.034872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358806 (E_RNA) where: Base-Base interactions energy: -419.141 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.011 local terms energy: -166.206508 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.844 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -573.835915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.835915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481751 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.000 local terms energy: -167.490589 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -533.013972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.013972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410901 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -148.798 Base-Backbone interact. energy: 1.961 local terms energy: -134.602967 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -41.848 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -554.766888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.766888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897260 (E_RNA) where: Base-Base interactions energy: -409.254 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.015 local terms energy: -145.628644 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -496.953719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.953719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.133847 (E_RNA) where: Base-Base interactions energy: -373.631 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.354 local terms energy: -124.340045 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -486.115468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.115468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.263979 (E_RNA) where: Base-Base interactions energy: -350.599 where: short stacking energy: -126.910 Base-Backbone interact. energy: 0.300 local terms energy: -138.402141 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -486.337368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.337368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.211075 (E_RNA) where: Base-Base interactions energy: -359.393 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.481 local terms energy: -127.337201 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -445.865405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.865405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.932548 (E_RNA) where: Base-Base interactions energy: -327.078 where: short stacking energy: -122.306 Base-Backbone interact. energy: -1.285 local terms energy: -120.569549 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -37.508 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -585.408135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647390 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.246 local terms energy: -159.721898 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -579.791160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451737 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.001 local terms energy: -169.388908 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -569.749261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032983 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -161.980 Base-Backbone interact. energy: 0.662 local terms energy: -156.421304 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -572.736548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172655 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.289 local terms energy: -154.738322 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -548.332435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.332435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576278 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.064 local terms energy: -143.393310 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.990 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -513.814160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.814160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243253 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.460 local terms energy: -135.750808 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -39.949 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: 402 Temperature: 1.200000 Total energy: -509.748575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.748575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.432956 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -131.138 Base-Backbone interact. energy: -1.450 local terms energy: -134.061079 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -475.819811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.819811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540024 (E_RNA) where: Base-Base interactions energy: -341.654 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.790 local terms energy: -138.994940 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -476.817011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.817011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.236058 (E_RNA) where: Base-Base interactions energy: -354.580 where: short stacking energy: -132.650 Base-Backbone interact. energy: 1.256 local terms energy: -128.912181 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -474.427650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.427650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.537626 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -125.280 Base-Backbone interact. energy: -1.814 local terms energy: -132.742654 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -602.490366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686952 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.238 local terms energy: -166.988067 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.930 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -573.518618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847748 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.038 local terms energy: -152.918218 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.550 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -577.091481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.225746 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.003 local terms energy: -155.132673 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -559.292983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.292983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844688 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.174 local terms energy: -152.237432 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.230 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -559.067010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.067010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246616 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.002 local terms energy: -136.018070 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -524.228831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.228831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.028777 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.295 local terms energy: -144.858332 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -38.367 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -518.950733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.331579 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -137.505 Base-Backbone interact. energy: -1.565 local terms energy: -134.406096 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -39.839 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -512.770379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.770379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205765 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -143.690 Base-Backbone interact. energy: 3.613 local terms energy: -118.375954 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -37.291 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -471.481454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.481454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.867633 (E_RNA) where: Base-Base interactions energy: -345.512 where: short stacking energy: -119.949 Base-Backbone interact. energy: -0.431 local terms energy: -127.925282 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 2.386 (S_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: 403 Temperature: 1.350000 Total energy: -464.708085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.592498 (E_RNA) where: Base-Base interactions energy: -341.096 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.272 local terms energy: -127.224868 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 3.884 (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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -585.051442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415601 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -160.976 Base-Backbone interact. energy: 1.003 local terms energy: -168.183149 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -591.010777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417228 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.281 local terms energy: -168.391326 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -578.419100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.908920 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.005 local terms energy: -162.141565 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -556.244780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.444742 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.050 local terms energy: -147.885958 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.604 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -567.992702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153297 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.000 local terms energy: -154.463384 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -509.896774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.896774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.223181 (E_RNA) where: Base-Base interactions energy: -370.852 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.307 local terms energy: -140.064193 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -488.846596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.846596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.509347 (E_RNA) where: Base-Base interactions energy: -363.907 where: short stacking energy: -135.852 Base-Backbone interact. energy: 5.197 local terms energy: -132.800053 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -508.075628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.715232 (E_RNA) where: Base-Base interactions energy: -381.867 where: short stacking energy: -142.950 Base-Backbone interact. energy: 2.644 local terms energy: -129.492851 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -468.073724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.073724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.285842 (E_RNA) where: Base-Base interactions energy: -348.236 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.457 local terms energy: -122.593142 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -468.837279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.837279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.062706 (E_RNA) where: Base-Base interactions energy: -357.788 where: short stacking energy: -138.572 Base-Backbone interact. energy: 2.908 local terms energy: -116.181898 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -38.640 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -593.141360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.422388 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.002 local terms energy: -164.355228 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -579.447042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.447042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738803 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.002 local terms energy: -162.703315 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.823 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: 405 Temperature: 1.000000 Total energy: -580.582759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781145 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.001 local terms energy: -157.975443 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.343 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: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -568.082034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396712 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.004 local terms energy: -153.885559 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -545.148462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.148462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582140 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.026 local terms energy: -147.869170 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -499.594577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.594577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.162603 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -131.304 Base-Backbone interact. energy: 3.679 local terms energy: -133.597093 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -508.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.465875 (E_RNA) where: Base-Base interactions energy: -371.859 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.090 local terms energy: -138.516967 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -38.833 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: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -498.923451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883758 (E_RNA) where: Base-Base interactions energy: -374.195 where: short stacking energy: -135.167 Base-Backbone interact. energy: -2.205 local terms energy: -123.484316 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -34.468 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -484.414911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.414911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.627360 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.014 local terms energy: -113.145002 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -463.826244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.826244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.461574 (E_RNA) where: Base-Base interactions energy: -345.981 where: short stacking energy: -125.679 Base-Backbone interact. energy: -1.450 local terms energy: -118.030639 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -588.952448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140184 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.006 local terms energy: -158.700051 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.876696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125822 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.207 local terms energy: -164.969542 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.214 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: 406 Temperature: 1.000000 Total energy: -579.432536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.143436 (E_RNA) where: Base-Base interactions energy: -421.921 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.001 local terms energy: -158.442436 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -569.033394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326656 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.000 local terms energy: -159.601078 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -552.320809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372782 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.062 local terms energy: -147.183327 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -502.414003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.414003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.488675 (E_RNA) where: Base-Base interactions energy: -362.452 where: short stacking energy: -134.850 Base-Backbone interact. energy: -2.103 local terms energy: -141.933261 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -515.106625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.106625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449379 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -139.964 Base-Backbone interact. energy: 2.863 local terms energy: -134.357342 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -483.520868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.246116 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.633 local terms energy: -120.998772 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -479.588433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.588433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113882 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -135.654 Base-Backbone interact. energy: 1.660 local terms energy: -124.630481 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -471.547380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815025 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -129.282 Base-Backbone interact. energy: 0.176 local terms energy: -123.891602 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -583.642784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.642784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719243 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.005 local terms energy: -157.224621 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -590.871286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.871286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935147 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.001 local terms energy: -166.096043 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.074 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: 407 Temperature: 1.000000 Total energy: -579.903393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061510 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.004 local terms energy: -160.202208 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -566.496968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542413 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.243 local terms energy: -155.333652 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -569.046345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318621 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.005 local terms energy: -159.874992 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -500.568470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.568470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.010139 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.462 local terms energy: -117.779468 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -482.159794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.159794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.903111 (E_RNA) where: Base-Base interactions energy: -354.767 where: short stacking energy: -134.754 Base-Backbone interact. energy: 0.545 local terms energy: -132.680990 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 4.743 (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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -482.988477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.988477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.789733 (E_RNA) where: Base-Base interactions energy: -342.243 where: short stacking energy: -127.622 Base-Backbone interact. energy: 1.122 local terms energy: -142.668936 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -502.528345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.528345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674698 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -133.033 Base-Backbone interact. energy: 4.175 local terms energy: -132.861215 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -451.973623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.973623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.764123 (E_RNA) where: Base-Base interactions energy: -339.986 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.142 local terms energy: -114.635481 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -591.920679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.920679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138142 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.000 local terms energy: -161.701588 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.236 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -580.519617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823394 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.211 local terms energy: -164.057587 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.799 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: 408 Temperature: 1.000000 Total energy: -580.275320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591306 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.003 local terms energy: -161.302083 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.726 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -574.422552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.422552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616329 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.273716 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.373 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -569.799511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.944998 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.021 local terms energy: -154.480040 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -501.900704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.900704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.686494 (E_RNA) where: Base-Base interactions energy: -347.294 where: short stacking energy: -126.918 Base-Backbone interact. energy: -1.533 local terms energy: -154.859877 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -520.583268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.583268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.433742 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -138.936 Base-Backbone interact. energy: 0.034 local terms energy: -138.670209 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -40.487 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -478.103840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.103840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.385735 (E_RNA) where: Base-Base interactions energy: -354.167 where: short stacking energy: -124.067 Base-Backbone interact. energy: 0.377 local terms energy: -133.159373 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -483.193945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.193945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.810852 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -137.791 Base-Backbone interact. energy: 0.228 local terms energy: -127.141386 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -444.246511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.246511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.881639 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.444 local terms energy: -113.760574 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 2.635 (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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -592.233731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.233731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675606 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.122 local terms energy: -170.184546 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -581.235772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610159 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.000 local terms energy: -151.186284 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -565.862591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070598 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.161 local terms energy: -158.497043 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -564.675727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.903616 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.016 local terms energy: -155.510789 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.091 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -563.262328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.673113 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.012 local terms energy: -150.862869 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -516.842635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.842635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.995985 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.980 local terms energy: -133.958741 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -489.764698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.612177 (E_RNA) where: Base-Base interactions energy: -358.248 where: short stacking energy: -125.188 Base-Backbone interact. energy: 1.262 local terms energy: -134.626053 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -41.227 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -475.363739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.363739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.173322 (E_RNA) where: Base-Base interactions energy: -350.678 where: short stacking energy: -133.281 Base-Backbone interact. energy: -0.171 local terms energy: -128.324715 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 3.810 (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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -476.903240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.903240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.556478 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -128.325 Base-Backbone interact. energy: 0.248 local terms energy: -121.527796 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -466.595016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.595016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.944432 (E_RNA) where: Base-Base interactions energy: -342.446 where: short stacking energy: -126.422 Base-Backbone interact. energy: 0.792 local terms energy: -128.463220 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -595.189346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.189346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478375 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.003 local terms energy: -165.443303 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -597.311957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577386 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.000 local terms energy: -168.710532 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -578.039813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308758 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.007 local terms energy: -160.244242 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -573.807398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072361 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.011 local terms energy: -154.292335 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -559.380150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.380150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643557 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.001 local terms energy: -150.752773 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -515.436078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.436078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.565786 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -140.042 Base-Backbone interact. energy: 0.503 local terms energy: -131.856113 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -506.976045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.976045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.188190 (E_RNA) where: Base-Base interactions energy: -382.610 where: short stacking energy: -146.158 Base-Backbone interact. energy: 0.673 local terms energy: -126.251725 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -510.818999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.818999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.575161 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.277 local terms energy: -138.813446 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -459.679243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.679243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.771008 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -124.333 Base-Backbone interact. energy: 4.271 local terms energy: -124.006511 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -33.998 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -460.490906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.490906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.364867 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -127.134 Base-Backbone interact. energy: -0.598 local terms energy: -113.163302 where: bonds (distance) C4'-P energy: -7.740 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -594.899580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531242 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.000 local terms energy: -170.489833 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -51.428 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -581.276143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460461 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.003 local terms energy: -161.609618 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -579.616647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902711 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -166.258852 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -49.888 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -574.989853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.496086 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.006 local terms energy: -151.856642 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -558.603302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954131 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.009 local terms energy: -147.739142 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.119 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -522.222988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.222988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.020810 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -137.159 Base-Backbone interact. energy: -1.322 local terms energy: -134.382537 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -491.791803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.791803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.289349 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -133.675 Base-Backbone interact. energy: 3.342 local terms energy: -129.026959 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -487.136675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.136675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.403504 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -127.859 Base-Backbone interact. energy: -0.425 local terms energy: -108.679328 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -474.512639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.512639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.247640 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.257 local terms energy: -136.293862 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -483.827369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.827369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.946299 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -135.758 Base-Backbone interact. energy: 1.525 local terms energy: -126.317545 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 5.119 (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: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -589.129827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.440854 (E_RNA) where: Base-Base interactions energy: -419.541 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.010 local terms energy: -169.890154 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -584.784290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.784290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367832 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.280 local terms energy: -166.715929 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -582.772614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056561 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.000 local terms energy: -163.154422 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -572.679710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005845 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.123 local terms energy: -157.402041 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -554.630112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.821660 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.142 local terms energy: -153.400745 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -518.406785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.406785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.026946 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -140.750 Base-Backbone interact. energy: 2.421 local terms energy: -132.481439 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -35.528 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -510.539485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.709396 (E_RNA) where: Base-Base interactions energy: -376.228 where: short stacking energy: -141.889 Base-Backbone interact. energy: -1.382 local terms energy: -134.098603 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -37.915 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -498.930087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.930087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525265 (E_RNA) where: Base-Base interactions energy: -369.819 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.199 local terms energy: -131.507132 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -494.692701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.692701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.416554 (E_RNA) where: Base-Base interactions energy: -374.105 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.614 local terms energy: -120.773339 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -467.256962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.256962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.413353 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -136.649 Base-Backbone interact. energy: 3.700 local terms energy: -127.139382 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -588.837260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471821 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.002 local terms energy: -163.397167 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.413 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -584.585745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060445 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.013 local terms energy: -168.442867 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.129 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: 413 Temperature: 1.000000 Total energy: -589.972279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.972279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.415198 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.001 local terms energy: -167.131774 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -577.531706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600659 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.004 local terms energy: -159.330252 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.206 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -559.219765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650520 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.042 local terms energy: -155.950559 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -48.993 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -513.761203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.761203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.048877 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.208 local terms energy: -133.316324 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.936 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -510.274813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.274813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.825193 (E_RNA) where: Base-Base interactions energy: -381.156 where: short stacking energy: -141.669 Base-Backbone interact. energy: 0.996 local terms energy: -130.665265 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -35.305 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -514.470763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.470763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.599582 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -143.980 Base-Backbone interact. energy: 0.148 local terms energy: -126.808919 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -480.984292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.984292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.420262 (E_RNA) where: Base-Base interactions energy: -361.908 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.774 local terms energy: -121.928564 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -455.668666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.668666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.962915 (E_RNA) where: Base-Base interactions energy: -346.891 where: short stacking energy: -117.595 Base-Backbone interact. energy: 0.838 local terms energy: -117.909837 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -587.866466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.960936 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.159 local terms energy: -162.254080 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -53.048 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -594.851934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976215 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.836482 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -573.485809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680898 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.048 local terms energy: -154.779517 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.785 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -574.804534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956236 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.000 local terms energy: -159.103672 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.722 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -525.134143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.134143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.691211 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -145.781 Base-Backbone interact. energy: 2.842 local terms energy: -129.635310 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -554.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.789887 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.003 local terms energy: -153.180943 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -510.833377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.833377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.060284 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.329 local terms energy: -126.295675 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -487.535568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.535568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.740656 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -132.637 Base-Backbone interact. energy: -2.869 local terms energy: -138.265790 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -464.815482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.815482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.417014 (E_RNA) where: Base-Base interactions energy: -343.526 where: short stacking energy: -122.570 Base-Backbone interact. energy: -1.072 local terms energy: -122.819698 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -473.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948182 (E_RNA) where: Base-Base interactions energy: -348.039 where: short stacking energy: -121.911 Base-Backbone interact. energy: -1.116 local terms energy: -125.792925 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -592.230581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517934 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.247 local terms energy: -155.024014 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -51.868 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -591.497681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.497681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667839 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.002 local terms energy: -164.964002 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -580.501363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596586 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.001 local terms energy: -157.978459 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -575.443978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738534 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -158.340375 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -51.302 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -522.346803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.346803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754084 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -147.608 Base-Backbone interact. energy: 0.834 local terms energy: -141.375193 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -39.402 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -517.103628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.103628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.219181 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -144.530 Base-Backbone interact. energy: 0.137 local terms energy: -137.110012 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -554.629555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901694 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.003 local terms energy: -146.326780 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -496.421504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.421504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.050844 (E_RNA) where: Base-Base interactions energy: -367.595 where: short stacking energy: -128.155 Base-Backbone interact. energy: -1.965 local terms energy: -129.491250 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -39.046 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -490.368326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.368326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976302 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -136.531 Base-Backbone interact. energy: 2.661 local terms energy: -127.286938 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -41.757 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -461.441307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.002139 (E_RNA) where: Base-Base interactions energy: -353.426 where: short stacking energy: -126.534 Base-Backbone interact. energy: 1.220 local terms energy: -110.796009 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -593.708817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944621 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.001 local terms energy: -170.450753 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -587.062413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.483238 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.006 local terms energy: -160.846789 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.720 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -579.710565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086147 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -160.981 Base-Backbone interact. energy: 0.307 local terms energy: -171.950185 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.193 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -567.782693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079370 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.001 local terms energy: -144.370109 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.561 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -524.146890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.146890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.707361 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -146.332 Base-Backbone interact. energy: 1.053 local terms energy: -133.470672 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -513.290536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.290536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459011 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.870 local terms energy: -140.917494 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -39.210 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -544.725923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.725923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.512165 (E_RNA) where: Base-Base interactions energy: -401.816 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.001 local terms energy: -143.695645 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.670 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -489.709286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.709286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204118 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -132.337 Base-Backbone interact. energy: 1.718 local terms energy: -134.293001 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -478.450902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.450902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253633 (E_RNA) where: Base-Base interactions energy: -358.978 where: short stacking energy: -125.361 Base-Backbone interact. energy: 4.572 local terms energy: -124.847618 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -36.844 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -458.922063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.922063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.911474 (E_RNA) where: Base-Base interactions energy: -332.443 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.916 local terms energy: -127.552922 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.203 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -592.264588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.534362 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.199 local terms energy: -159.278459 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -586.914351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.279928 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.575 local terms energy: -168.804104 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -579.576514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083481 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.001 local terms energy: -160.214362 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.507 (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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -582.434383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787629 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.004 local terms energy: -160.011739 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -518.265530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.559688 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -140.989 Base-Backbone interact. energy: 0.582 local terms energy: -137.391254 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -552.337601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.337601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.583758 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.004 local terms energy: -151.232516 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.826 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -505.342018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.082508 (E_RNA) where: Base-Base interactions energy: -366.481 where: short stacking energy: -129.763 Base-Backbone interact. energy: -1.599 local terms energy: -138.002806 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -499.997592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.406744 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -132.570 Base-Backbone interact. energy: 2.944 local terms energy: -135.256487 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -465.336975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.336975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.632700 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -124.013 Base-Backbone interact. energy: 0.163 local terms energy: -116.323064 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -36.535 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -457.020288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.020288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.175082 (E_RNA) where: Base-Base interactions energy: -349.106 where: short stacking energy: -126.517 Base-Backbone interact. energy: -1.779 local terms energy: -113.290241 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -592.458860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736508 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.002 local terms energy: -164.850156 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -589.220134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.220134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551009 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.006 local terms energy: -159.254070 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -580.146587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.146587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291903 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.004 local terms energy: -157.373520 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -51.461 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -572.214583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.214583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.341021 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.035 local terms energy: -153.455178 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -565.652897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912565 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.043 local terms energy: -153.427056 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -517.213585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.213585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684905 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -137.374 Base-Backbone interact. energy: 3.606 local terms energy: -139.791636 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -510.764282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.764282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.626031 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -138.571 Base-Backbone interact. energy: 0.012 local terms energy: -128.500290 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -507.159696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.159696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549491 (E_RNA) where: Base-Base interactions energy: -372.926 where: short stacking energy: -132.378 Base-Backbone interact. energy: 0.497 local terms energy: -135.119818 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -473.196931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.196931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.502819 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -126.940 Base-Backbone interact. energy: -1.041 local terms energy: -131.353684 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -435.540000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.540000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.557648 (E_RNA) where: Base-Base interactions energy: -325.844 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.475 local terms energy: -115.238738 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 6.018 (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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -587.073714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346596 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.630 local terms energy: -163.256456 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -589.292003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549565 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.000 local terms energy: -167.039458 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -582.819594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.011666 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -158.243476 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -573.523562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.523562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892603 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.156 local terms energy: -159.843571 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -560.569583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.569583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906019 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.600 local terms energy: -154.062675 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -517.574870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048699 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -141.508 Base-Backbone interact. energy: 1.504 local terms energy: -132.130652 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -524.036262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.036262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.321743 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -140.423 Base-Backbone interact. energy: 0.946 local terms energy: -136.295903 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -478.661110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.661110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.604124 (E_RNA) where: Base-Base interactions energy: -358.042 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.820 local terms energy: -121.742404 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -479.719908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.752141 (E_RNA) where: Base-Base interactions energy: -373.058 where: short stacking energy: -141.637 Base-Backbone interact. energy: 3.361 local terms energy: -111.055402 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -449.816431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.816431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.987190 (E_RNA) where: Base-Base interactions energy: -335.948 where: short stacking energy: -129.717 Base-Backbone interact. energy: -1.409 local terms energy: -114.630413 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -594.668978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044456 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.001 local terms energy: -168.329031 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -51.296 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -583.557227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706093 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.123 local terms energy: -155.871495 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -582.764272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.764272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976011 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.042 local terms energy: -156.576158 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -568.251421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.251421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468144 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.238 local terms energy: -150.628267 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -549.642024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.642024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944427 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.032 local terms energy: -145.853861 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -512.901042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.853930 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -144.414 Base-Backbone interact. energy: -1.218 local terms energy: -141.597984 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -36.584 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: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -480.111368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.111368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.617924 (E_RNA) where: Base-Base interactions energy: -345.679 where: short stacking energy: -127.548 Base-Backbone interact. energy: 1.299 local terms energy: -139.238486 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -35.430 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -508.334631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.334631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.254115 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -133.925 Base-Backbone interact. energy: 0.960 local terms energy: -133.345871 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.615 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -487.691377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.691377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.648452 (E_RNA) where: Base-Base interactions energy: -360.233 where: short stacking energy: -129.354 Base-Backbone interact. energy: 0.648 local terms energy: -129.063081 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -470.012305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.012305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.856935 (E_RNA) where: Base-Base interactions energy: -349.331 where: short stacking energy: -126.919 Base-Backbone interact. energy: -0.649 local terms energy: -122.876451 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -596.649715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.790768 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -162.440219 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -48.936 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -582.314180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875312 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.002 local terms energy: -158.135324 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -579.230238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.230238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.372755 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -159.931 Base-Backbone interact. energy: 0.865 local terms energy: -154.263304 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.549 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -571.863978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.863978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.114792 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.001 local terms energy: -159.591542 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.781 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -552.129922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408968 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.636 local terms energy: -144.151087 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -519.604251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.171414 (E_RNA) where: Base-Base interactions energy: -389.957 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.457 local terms energy: -129.758369 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -487.197038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.197038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.611690 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -129.593 Base-Backbone interact. energy: 0.210 local terms energy: -127.316024 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -500.817062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.817062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359198 (E_RNA) where: Base-Base interactions energy: -377.317 where: short stacking energy: -138.795 Base-Backbone interact. energy: 3.350 local terms energy: -127.391860 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -40.146 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -475.779811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.779811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.294235 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -131.307 Base-Backbone interact. energy: 0.556 local terms energy: -110.637949 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -478.102446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.102446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801123 (E_RNA) where: Base-Base interactions energy: -345.330 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.867 local terms energy: -133.603906 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -598.797138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996200 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.000 local terms energy: -166.913483 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -583.504313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643502 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.004 local terms energy: -161.065293 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -51.685 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -578.301628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528555 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.001 local terms energy: -160.329751 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -570.885909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.885909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174781 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.001 local terms energy: -155.785371 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -524.645467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.328560 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -135.937 Base-Backbone interact. energy: 2.673 local terms energy: -140.709815 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -38.274 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -546.195578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658443 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.006 local terms energy: -149.360256 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -490.783456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.783456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622816 (E_RNA) where: Base-Base interactions energy: -371.044 where: short stacking energy: -128.662 Base-Backbone interact. energy: 0.066 local terms energy: -120.881530 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -479.037908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.037908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.350357 (E_RNA) where: Base-Base interactions energy: -356.853 where: short stacking energy: -129.129 Base-Backbone interact. energy: 1.136 local terms energy: -124.633876 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -35.793 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -505.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.249408 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -139.815 Base-Backbone interact. energy: 1.503 local terms energy: -131.763554 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -448.551872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.488056 (E_RNA) where: Base-Base interactions energy: -331.256 where: short stacking energy: -129.015 Base-Backbone interact. energy: -0.107 local terms energy: -123.124535 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -37.790 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -591.248826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645009 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.001 local terms energy: -169.241291 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -579.950659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116661 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.004 local terms energy: -160.852642 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -567.918768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042792 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.005 local terms energy: -151.829166 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -570.974679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299128 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.023 local terms energy: -161.324547 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -541.064781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.064781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.615093 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.272 local terms energy: -148.210383 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -559.401054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.401054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779629 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.009 local terms energy: -153.257849 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -489.576918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.576918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.375579 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -132.414 Base-Backbone interact. energy: 0.797 local terms energy: -118.659111 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -507.670613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.670613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.334827 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -131.454 Base-Backbone interact. energy: -0.730 local terms energy: -135.756235 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -36.863 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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -485.701410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.701410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.893687 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.766 local terms energy: -125.631470 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -457.281932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.281932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.378151 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.625 local terms energy: -111.189461 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -591.783640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985014 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.001 local terms energy: -166.015783 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.493 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: 424 Temperature: 0.950000 Total energy: -583.592535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.592535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992307 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.021 local terms energy: -161.698838 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -582.870864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526418 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.002 local terms energy: -165.247853 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -51.104 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: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -563.700343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084596 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.002 local terms energy: -144.887832 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -567.032593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.032593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740689 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.146 local terms energy: -162.131240 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -526.578427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.578427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.274917 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -146.003 Base-Backbone interact. energy: -1.541 local terms energy: -141.162660 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -506.459733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.459733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339613 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.131 local terms energy: -138.303405 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 5.880 (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: 424 Temperature: 1.250000 Total energy: -486.132011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.132011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318438 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -132.399 Base-Backbone interact. energy: -1.411 local terms energy: -129.283064 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -484.423840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.423840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.440703 (E_RNA) where: Base-Base interactions energy: -354.671 where: short stacking energy: -127.284 Base-Backbone interact. energy: 0.587 local terms energy: -131.447878 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -463.440757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.440757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.462226 (E_RNA) where: Base-Base interactions energy: -339.001 where: short stacking energy: -116.865 Base-Backbone interact. energy: 0.252 local terms energy: -129.713680 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -590.337872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.337872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994118 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.002 local terms energy: -166.141731 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -582.826953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002531 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.000 local terms energy: -159.576815 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.436 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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -588.201302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.201302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.362863 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.003 local terms energy: -160.391016 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.081 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -575.668336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.668336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894283 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.001 local terms energy: -163.561795 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -561.086357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279241 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.014 local terms energy: -154.357125 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.331 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -519.943890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.943890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.165783 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.498 local terms energy: -122.381402 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -519.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.978309 (E_RNA) where: Base-Base interactions energy: -382.157 where: short stacking energy: -139.483 Base-Backbone interact. energy: 1.418 local terms energy: -142.240044 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -495.378686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.378686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.788364 (E_RNA) where: Base-Base interactions energy: -360.873 where: short stacking energy: -138.376 Base-Backbone interact. energy: 1.732 local terms energy: -137.647540 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -488.908157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.908157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.898191 (E_RNA) where: Base-Base interactions energy: -359.220 where: short stacking energy: -132.202 Base-Backbone interact. energy: 0.596 local terms energy: -132.273940 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -38.526 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -444.684373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.684373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.045448 (E_RNA) where: Base-Base interactions energy: -329.801 where: short stacking energy: -117.930 Base-Backbone interact. energy: 2.943 local terms energy: -120.188101 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -38.012 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -590.886038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503303 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.001 local terms energy: -164.166623 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -578.960852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214304 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.001 local terms energy: -162.085914 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.773 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -581.424166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713339 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.002 local terms energy: -154.995709 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.433 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -577.500931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.500931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013367 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.002 local terms energy: -163.474956 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -559.653144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093959 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.005 local terms energy: -155.252103 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.058 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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -520.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882568 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.377 local terms energy: -132.859153 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -39.145 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -514.421884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.974990 (E_RNA) where: Base-Base interactions energy: -373.989 where: short stacking energy: -143.034 Base-Backbone interact. energy: 1.098 local terms energy: -143.083620 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -503.690706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.690706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887294 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -137.419 Base-Backbone interact. energy: 4.310 local terms energy: -138.742525 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -456.709283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.709283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.220529 (E_RNA) where: Base-Base interactions energy: -350.596 where: short stacking energy: -126.294 Base-Backbone interact. energy: -0.439 local terms energy: -114.186016 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -472.742974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.742974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.671694 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.249 local terms energy: -114.438573 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -35.621 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -586.583039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117959 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.003 local terms energy: -164.566911 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -50.469 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -580.978791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.017526 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.000 local terms energy: -158.874180 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -583.471718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.524336 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.011 local terms energy: -158.029409 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.509 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -566.717882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155073 (E_RNA) where: Base-Base interactions energy: -408.005 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.049 local terms energy: -159.672592 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -562.831275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.831275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317886 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.001 local terms energy: -142.969485 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -47.731 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -507.469632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.469632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.928884 (E_RNA) where: Base-Base interactions energy: -368.123 where: short stacking energy: -131.906 Base-Backbone interact. energy: -1.105 local terms energy: -140.700470 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -505.984419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.984419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926473 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.124 local terms energy: -135.158019 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -489.498407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.498407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.239210 (E_RNA) where: Base-Base interactions energy: -374.476 where: short stacking energy: -134.042 Base-Backbone interact. energy: 4.716 local terms energy: -120.480062 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -37.439 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -515.683354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.815332 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -139.216 Base-Backbone interact. energy: -1.062 local terms energy: -136.961827 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -463.413530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.413530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.180418 (E_RNA) where: Base-Base interactions energy: -352.360 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.103 local terms energy: -116.717956 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -588.620244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971771 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.041 local terms energy: -165.010066 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.130 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -583.283376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.283376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548472 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.002 local terms energy: -159.386954 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -578.257696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561106 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.001 local terms energy: -161.485227 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.303 (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: 428 Temperature: 1.050000 Total energy: -567.569375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948217 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.016 local terms energy: -153.517667 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.379 (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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -559.001950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.001950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205436 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.011 local terms energy: -148.143477 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -516.515648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.515648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024262 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.072 local terms energy: -125.903966 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -487.654640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.543543 (E_RNA) where: Base-Base interactions energy: -354.511 where: short stacking energy: -130.883 Base-Backbone interact. energy: -0.652 local terms energy: -133.379719 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -36.578 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -492.926194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.926194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.278713 (E_RNA) where: Base-Base interactions energy: -361.982 where: short stacking energy: -128.333 Base-Backbone interact. energy: -2.793 local terms energy: -128.503794 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -474.692129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.692129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.249995 (E_RNA) where: Base-Base interactions energy: -348.097 where: short stacking energy: -124.616 Base-Backbone interact. energy: -0.869 local terms energy: -127.284082 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 1.558 (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: 428 Temperature: 1.350000 Total energy: -485.189772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.189772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.945094 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -129.549 Base-Backbone interact. energy: -0.753 local terms energy: -130.512077 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -596.520216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864633 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.001 local terms energy: -169.085222 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -581.580487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661163 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.042 local terms energy: -164.991401 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -48.095 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: 429 Temperature: 1.000000 Total energy: -581.867943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.867943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023363 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.042 local terms energy: -158.096625 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -564.393545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978233 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -156.738 Base-Backbone interact. energy: 0.266 local terms energy: -156.837435 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -567.521722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.595301 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.817056 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -525.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.502500 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -144.939 Base-Backbone interact. energy: 1.593 local terms energy: -134.692622 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -41.136 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -495.839567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.839567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.144786 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.996 local terms energy: -124.080361 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -499.501373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.501373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.257714 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -146.590 Base-Backbone interact. energy: 0.515 local terms energy: -115.715316 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -469.395837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.395837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.397886 (E_RNA) where: Base-Base interactions energy: -335.963 where: short stacking energy: -122.660 Base-Backbone interact. energy: 1.654 local terms energy: -137.089089 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 2.002 (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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -499.194827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023139 (E_RNA) where: Base-Base interactions energy: -365.959 where: short stacking energy: -131.130 Base-Backbone interact. energy: -1.422 local terms energy: -132.641741 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -42.021 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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -582.264934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690200 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.001 local terms energy: -155.257191 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -585.928178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264588 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.003 local terms energy: -163.266730 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -565.816930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549021 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.004 local terms energy: -160.864715 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -568.600908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.600908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985477 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.002 local terms energy: -149.188147 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -569.138727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.138727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695293 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.011 local terms energy: -158.920434 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -523.879680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.879680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.667733 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -144.888 Base-Backbone interact. energy: -1.880 local terms energy: -126.495795 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -39.878 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -500.286098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.286098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115491 (E_RNA) where: Base-Base interactions energy: -369.231 where: short stacking energy: -133.467 Base-Backbone interact. energy: 0.874 local terms energy: -133.255515 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -491.083777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.083777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.328436 (E_RNA) where: Base-Base interactions energy: -360.604 where: short stacking energy: -135.415 Base-Backbone interact. energy: -1.289 local terms energy: -132.435113 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -502.796564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.796564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.126409 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -145.592 Base-Backbone interact. energy: 0.624 local terms energy: -130.263930 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -450.496719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.496719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.885514 (E_RNA) where: Base-Base interactions energy: -339.107 where: short stacking energy: -116.782 Base-Backbone interact. energy: -1.143 local terms energy: -113.635759 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -588.431333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.431333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704110 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.000 local terms energy: -162.063692 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -580.392239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613454 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.005 local terms energy: -164.164881 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -574.781571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.120202 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.046 local terms energy: -162.283322 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.623 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -562.237631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536949 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.119 local terms energy: -148.253083 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -564.347108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593976 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.015 local terms energy: -151.555055 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -514.730285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.863192 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -139.970 Base-Backbone interact. energy: 0.053 local terms energy: -141.919114 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -518.174786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.174786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012281 (E_RNA) where: Base-Base interactions energy: -386.433 where: short stacking energy: -141.047 Base-Backbone interact. energy: 0.273 local terms energy: -132.852017 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -517.040595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.040595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340569 (E_RNA) where: Base-Base interactions energy: -374.072 where: short stacking energy: -140.650 Base-Backbone interact. energy: 1.615 local terms energy: -146.074199 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -480.289054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.289054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.699316 (E_RNA) where: Base-Base interactions energy: -357.823 where: short stacking energy: -129.228 Base-Backbone interact. energy: -0.678 local terms energy: -128.198023 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -449.204306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.204306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.016657 (E_RNA) where: Base-Base interactions energy: -327.594 where: short stacking energy: -122.787 Base-Backbone interact. energy: -0.265 local terms energy: -124.157888 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -580.407280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.407280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718050 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.280 local terms energy: -162.408542 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.311 (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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -582.833914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854367 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.174 local terms energy: -163.027014 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -51.472 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -567.744829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252948 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.008 local terms energy: -151.589809 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -574.208367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.208367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584053 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.000 local terms energy: -158.105512 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -569.258720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474947 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.003 local terms energy: -145.388694 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -50.732 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -526.659936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.009606 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -140.888 Base-Backbone interact. energy: -1.568 local terms energy: -145.504061 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -519.936137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.936137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.568201 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -143.117 Base-Backbone interact. energy: -2.397 local terms energy: -128.345584 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -40.522 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: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -497.596755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.596755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963500 (E_RNA) where: Base-Base interactions energy: -357.252 where: short stacking energy: -124.672 Base-Backbone interact. energy: -0.827 local terms energy: -140.884182 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -460.941625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.941625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.440813 (E_RNA) where: Base-Base interactions energy: -342.167 where: short stacking energy: -117.668 Base-Backbone interact. energy: -1.668 local terms energy: -119.605151 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -476.907798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.907798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397545 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -133.266 Base-Backbone interact. energy: -1.121 local terms energy: -132.644704 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -39.458 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: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -593.989075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321634 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.042 local terms energy: -168.369084 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -580.504295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642038 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.025 local terms energy: -162.215395 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -581.879621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.879621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.106357 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.004 local terms energy: -166.857796 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -575.843547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054387 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.001 local terms energy: -157.956322 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.936 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -562.331882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.331882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541515 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.043 local terms energy: -154.729697 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -513.945898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.945898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.084679 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.982 local terms energy: -129.302348 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -499.118877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.118877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.359890 (E_RNA) where: Base-Base interactions energy: -369.837 where: short stacking energy: -136.633 Base-Backbone interact. energy: 0.679 local terms energy: -131.201815 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -38.260 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: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -505.691402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.691402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.021329 (E_RNA) where: Base-Base interactions energy: -373.022 where: short stacking energy: -132.171 Base-Backbone interact. energy: -1.144 local terms energy: -131.854728 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.583 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -468.550109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.550109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235890 (E_RNA) where: Base-Base interactions energy: -347.544 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.197 local terms energy: -124.494952 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -469.167461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.167461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.495632 (E_RNA) where: Base-Base interactions energy: -351.408 where: short stacking energy: -133.479 Base-Backbone interact. energy: 2.540 local terms energy: -123.628012 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -587.533897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.533897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002429 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.117 local terms energy: -158.558023 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -580.296635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.296635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516641 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -163.993 Base-Backbone interact. energy: 0.860 local terms energy: -157.745901 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -573.244817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.799143 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.244 local terms energy: -162.144292 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -573.079495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425653 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.527 local terms energy: -158.334099 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -559.156605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.156605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411965 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.015 local terms energy: -151.467808 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.234 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -524.983051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.983051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877609 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -145.411 Base-Backbone interact. energy: 0.241 local terms energy: -143.314063 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -514.450366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.450366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.217362 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -136.076 Base-Backbone interact. energy: -1.001 local terms energy: -140.835308 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -41.522 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -503.942932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.942932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.700553 (E_RNA) where: Base-Base interactions energy: -373.727 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.438 local terms energy: -132.365969 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -474.213040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.254700 (E_RNA) where: Base-Base interactions energy: -359.950 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.538 local terms energy: -117.767018 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -37.041 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -466.720036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.720036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.418071 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -131.145 Base-Backbone interact. energy: 5.091 local terms energy: -118.107334 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -586.075773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246716 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.003 local terms energy: -157.048196 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -585.864343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033119 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.001 local terms energy: -167.098128 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -578.793771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.793771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454506 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.003 local terms energy: -155.230815 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -570.714248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154760 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.017 local terms energy: -156.536667 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -570.856558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231447 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.000 local terms energy: -157.826944 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.940 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -516.689182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212321 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -137.307 Base-Backbone interact. energy: 2.447 local terms energy: -145.965207 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -42.283 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -508.906965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.906965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.787297 (E_RNA) where: Base-Base interactions energy: -365.573 where: short stacking energy: -138.307 Base-Backbone interact. energy: 0.354 local terms energy: -146.178901 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -498.051696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.051696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633310 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -137.452 Base-Backbone interact. energy: 0.099 local terms energy: -122.417221 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -475.814173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.814173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.321530 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.908 local terms energy: -117.798315 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -36.876 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -453.010730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.010730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240057 (E_RNA) where: Base-Base interactions energy: -350.836 where: short stacking energy: -122.985 Base-Backbone interact. energy: 1.643 local terms energy: -106.046489 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -590.585154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863121 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.809080 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -49.874 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: 436 Temperature: 0.950000 Total energy: -583.348329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569175 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.280 local terms energy: -153.963393 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -576.501541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649636 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.353 local terms energy: -158.141207 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.196 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -568.398182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676555 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.006 local terms energy: -159.463057 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.215 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -570.515821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722619 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.032 local terms energy: -148.860700 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -524.466534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.466534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933476 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -141.991 Base-Backbone interact. energy: 0.058 local terms energy: -140.897723 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -42.705 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -506.920492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.920492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.796227 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -133.509 Base-Backbone interact. energy: 0.272 local terms energy: -134.325432 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -503.773601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.773601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.951638 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -126.750 Base-Backbone interact. energy: 3.450 local terms energy: -139.648916 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -467.391438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.391438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.159439 (E_RNA) where: Base-Base interactions energy: -354.283 where: short stacking energy: -136.671 Base-Backbone interact. energy: 1.230 local terms energy: -117.106193 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -458.508893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.508893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.240913 (E_RNA) where: Base-Base interactions energy: -338.766 where: short stacking energy: -128.248 Base-Backbone interact. energy: -1.367 local terms energy: -121.107846 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -37.900 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -593.315329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722463 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.001 local terms energy: -168.529650 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -583.220042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.220042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567998 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.001 local terms energy: -159.266305 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -577.726154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801739 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.456 local terms energy: -164.212580 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -569.250836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.250836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.664470 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.127 local terms energy: -158.947100 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -50.610 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -572.751549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.361248 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.142 local terms energy: -153.517417 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -526.548633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740631 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -143.859 Base-Backbone interact. energy: 3.429 local terms energy: -143.722830 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -42.668 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: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -508.150032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.150032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.860610 (E_RNA) where: Base-Base interactions energy: -381.159 where: short stacking energy: -136.917 Base-Backbone interact. energy: 1.903 local terms energy: -129.604750 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -41.993 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: 437 Temperature: 1.250000 Total energy: -489.938675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.938675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.479757 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.508 local terms energy: -118.839632 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -468.267902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.802190 (E_RNA) where: Base-Base interactions energy: -340.458 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.677 local terms energy: -131.667866 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -444.848545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.848545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.637186 (E_RNA) where: Base-Base interactions energy: -319.644 where: short stacking energy: -116.188 Base-Backbone interact. energy: 1.759 local terms energy: -133.751815 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -593.099971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.099971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355075 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.034 local terms energy: -163.973488 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -52.085 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -592.776507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968968 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.008 local terms energy: -167.539966 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -575.102246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.204806 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.007 local terms energy: -161.800552 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -573.661035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.661035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751126 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.000 local terms energy: -157.567610 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.186 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -567.221928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.221928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714944 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.004 local terms energy: -152.135742 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -517.182112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.182112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632464 (E_RNA) where: Base-Base interactions energy: -383.081 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.373 local terms energy: -135.177878 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -41.845 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -514.066864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.794780 (E_RNA) where: Base-Base interactions energy: -377.660 where: short stacking energy: -142.400 Base-Backbone interact. energy: 1.517 local terms energy: -138.651113 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -505.904441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.904441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.279338 (E_RNA) where: Base-Base interactions energy: -367.509 where: short stacking energy: -130.040 Base-Backbone interact. energy: 1.113 local terms energy: -140.883482 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -36.606 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -482.504231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.546586 (E_RNA) where: Base-Base interactions energy: -350.603 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.516 local terms energy: -133.426987 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -471.174904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.174904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.903334 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.286 local terms energy: -121.079513 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -594.103371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366795 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.010 local terms energy: -164.383466 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -52.953 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -585.465918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060982 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.013 local terms energy: -165.534325 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -583.171492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336292 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -155.652320 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -569.440737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.440737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570409 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.002 local terms energy: -147.162472 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -52.551 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -560.285501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.285501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.639159 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.170 local terms energy: -149.695110 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -515.583238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.665886 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -136.739 Base-Backbone interact. energy: -0.299 local terms energy: -138.038500 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -505.901564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.901564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.961378 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -136.078 Base-Backbone interact. energy: 1.548 local terms energy: -137.744761 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -39.059 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -475.857173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.857173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.052254 (E_RNA) where: Base-Base interactions energy: -356.637 where: short stacking energy: -125.117 Base-Backbone interact. energy: -0.221 local terms energy: -126.193729 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -488.946583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.946583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586245 (E_RNA) where: Base-Base interactions energy: -368.046 where: short stacking energy: -136.373 Base-Backbone interact. energy: 1.744 local terms energy: -125.309210 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -451.282460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.282460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.812826 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -123.246 Base-Backbone interact. energy: -1.143 local terms energy: -127.970402 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -597.647297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.647297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.100099 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.002 local terms energy: -166.863183 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -579.019892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158212 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.235 local terms energy: -160.315674 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -52.641 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -574.608860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.814615 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.002 local terms energy: -161.313234 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.352 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -568.563499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.563499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844459 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.002 local terms energy: -154.283012 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -571.831803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522528 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.288 local terms energy: -161.369957 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -508.103887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.103887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.673566 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.389 local terms energy: -132.147637 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -517.504857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758311 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -148.066 Base-Backbone interact. energy: 0.066 local terms energy: -124.734237 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -482.713400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.713400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.830493 (E_RNA) where: Base-Base interactions energy: -360.712 where: short stacking energy: -132.876 Base-Backbone interact. energy: -1.376 local terms energy: -126.742565 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -507.328921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.328921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.456091 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -132.330 Base-Backbone interact. energy: 5.815 local terms energy: -135.577775 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -468.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.932646 (E_RNA) where: Base-Base interactions energy: -343.636 where: short stacking energy: -120.682 Base-Backbone interact. energy: 0.523 local terms energy: -131.818918 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -591.989215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.989215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256637 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.005 local terms energy: -159.176897 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -578.250866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.515605 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.002 local terms energy: -156.507025 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -577.532060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798476 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.083 local terms energy: -155.661607 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -567.086581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685719 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.002 local terms energy: -152.496682 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -572.110556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284009 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.242 local terms energy: -156.117112 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -49.141 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: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -522.717849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.717849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.270236 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -141.655 Base-Backbone interact. energy: 1.175 local terms energy: -129.086480 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -39.900 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -513.805230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.805230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.785932 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -141.228 Base-Backbone interact. energy: 0.529 local terms energy: -129.084628 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -504.513050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.513050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826450 (E_RNA) where: Base-Base interactions energy: -370.541 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.128 local terms energy: -135.157350 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -478.109272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.109272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.718886 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -135.538 Base-Backbone interact. energy: 0.128 local terms energy: -124.065857 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -474.337555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.337555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.351404 (E_RNA) where: Base-Base interactions energy: -343.343 where: short stacking energy: -128.957 Base-Backbone interact. energy: 1.214 local terms energy: -135.222473 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -584.270571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889680 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.004 local terms energy: -160.570305 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.483 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: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -584.624938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829535 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.001 local terms energy: -160.026666 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.976 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -583.413313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.636702 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.012 local terms energy: -152.091670 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -574.982677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490668 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -153.948281 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.032 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: 442 Temperature: 1.100000 Total energy: -527.309619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.309619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.825317 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -141.002 Base-Backbone interact. energy: 0.282 local terms energy: -151.199704 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -43.172 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -564.494141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827218 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.017 local terms energy: -156.672907 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -511.658316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.658316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.432265 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -140.138 Base-Backbone interact. energy: -1.050 local terms energy: -138.203108 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -498.583525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.050493 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -136.289 Base-Backbone interact. energy: 0.826 local terms energy: -132.519316 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -484.853720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.853720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.440342 (E_RNA) where: Base-Base interactions energy: -352.201 where: short stacking energy: -127.717 Base-Backbone interact. energy: 0.280 local terms energy: -133.518733 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -37.809 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: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -475.253942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.253942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.789693 (E_RNA) where: Base-Base interactions energy: -346.688 where: short stacking energy: -128.814 Base-Backbone interact. energy: -1.527 local terms energy: -131.575236 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -582.268424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.637850 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.043 local terms energy: -156.336338 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -581.970280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.970280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437425 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.000 local terms energy: -165.519196 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -577.963676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092254 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.001 local terms energy: -152.975976 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -571.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664614 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.001 local terms energy: -155.706019 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.911 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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -530.448368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.448368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660329 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -142.929 Base-Backbone interact. energy: 3.100 local terms energy: -144.495748 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -551.157274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.450910 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.204 local terms energy: -145.358510 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -507.291401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.291401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.188689 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.365 local terms energy: -125.731112 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -490.769955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.769955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.374420 (E_RNA) where: Base-Base interactions energy: -366.332 where: short stacking energy: -129.652 Base-Backbone interact. energy: 1.132 local terms energy: -126.346555 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -477.698697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.698697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.805614 (E_RNA) where: Base-Base interactions energy: -361.082 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.889 local terms energy: -117.834519 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -32.096 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -470.826936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.826936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.459437 (E_RNA) where: Base-Base interactions energy: -355.926 where: short stacking energy: -128.467 Base-Backbone interact. energy: -1.950 local terms energy: -113.583303 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -39.309 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -589.159193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.159193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463957 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.001 local terms energy: -165.864725 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -585.015043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.015043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449309 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.035 local terms energy: -164.979445 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -578.525827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008671 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.078 local terms energy: -155.867583 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -569.212598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.212598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377534 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.001 local terms energy: -149.212762 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.892 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -564.705088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.904297 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.284 local terms energy: -151.864982 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.224 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -524.876603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.876603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.286513 (E_RNA) where: Base-Base interactions energy: -382.160 where: short stacking energy: -137.886 Base-Backbone interact. energy: -1.047 local terms energy: -142.079537 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -512.429966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.348423 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -134.563 Base-Backbone interact. energy: 0.945 local terms energy: -139.241349 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -498.500928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.500928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.043696 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -138.551 Base-Backbone interact. energy: 0.385 local terms energy: -116.849164 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -37.950 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -489.267884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.267884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893497 (E_RNA) where: Base-Base interactions energy: -363.471 where: short stacking energy: -125.683 Base-Backbone interact. energy: -0.350 local terms energy: -127.073038 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -479.995842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.995842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.061421 (E_RNA) where: Base-Base interactions energy: -352.998 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.459 local terms energy: -129.604512 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -37.017 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -586.001234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425731 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.519 local terms energy: -160.560590 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -590.734344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.734344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995163 (E_RNA) where: Base-Base interactions energy: -427.072 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.122 local terms energy: -163.800816 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -578.231048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.231048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350758 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.035 local terms energy: -162.312240 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.448 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -583.152391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581138 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.002 local terms energy: -161.917864 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.477 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -561.718972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.718972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009152 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.002 local terms energy: -152.201083 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -526.042415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.042415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.451879 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -138.537 Base-Backbone interact. energy: 1.483 local terms energy: -141.980473 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -514.860762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.965128 (E_RNA) where: Base-Base interactions energy: -389.918 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.223 local terms energy: -125.824000 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -39.802 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -495.473497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.473497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266607 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.771 local terms energy: -125.977118 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -37.916 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -504.089051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.517992 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -135.741 Base-Backbone interact. energy: 2.651 local terms energy: -136.900366 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -462.895697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.895697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.694741 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -122.123 Base-Backbone interact. energy: -0.580 local terms energy: -117.227965 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -596.108596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.108596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369273 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.001 local terms energy: -163.966926 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -587.837465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406697 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.003 local terms energy: -169.371657 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -572.436097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.436097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837605 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.002 local terms energy: -164.048287 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -574.254967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.079438 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.003 local terms energy: -156.660511 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -565.401666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.401666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745695 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.000 local terms energy: -144.085391 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -523.644662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.942668 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.200 local terms energy: -148.841585 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.281 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -526.347290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.347290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.982295 (E_RNA) where: Base-Base interactions energy: -379.529 where: short stacking energy: -142.048 Base-Backbone interact. energy: 0.601 local terms energy: -148.054406 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -38.867 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: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -494.533786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.533786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052524 (E_RNA) where: Base-Base interactions energy: -357.232 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.258 local terms energy: -141.562200 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -512.774061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.774061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.119623 (E_RNA) where: Base-Base interactions energy: -380.707 where: short stacking energy: -135.568 Base-Backbone interact. energy: 2.825 local terms energy: -136.539597 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -467.918835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.918835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.516234 (E_RNA) where: Base-Base interactions energy: -354.446 where: short stacking energy: -122.856 Base-Backbone interact. energy: 3.807 local terms energy: -117.876763 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -589.286071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441713 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.002 local terms energy: -164.452961 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -49.226 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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -572.328624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939388 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.579 local terms energy: -159.966243 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -584.502626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524550 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.002 local terms energy: -156.407233 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -579.616191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912507 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.048 local terms energy: -164.978509 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -572.843580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.843580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085758 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.002 local terms energy: -157.110582 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -512.955995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.951853 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -147.993 Base-Backbone interact. energy: 4.103 local terms energy: -127.696484 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -521.865434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.865434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.925796 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -136.642 Base-Backbone interact. energy: 1.666 local terms energy: -141.402606 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -497.872448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.358465 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -132.164 Base-Backbone interact. energy: 1.555 local terms energy: -138.987973 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 4.486 (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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -495.976446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.976446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.408469 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -134.351 Base-Backbone interact. energy: -0.263 local terms energy: -134.621546 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -461.326534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.326534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.828480 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.142 local terms energy: -122.877945 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -580.964807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.964807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143722 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.001 local terms energy: -153.717110 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -592.034959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833192 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.002 local terms energy: -165.694519 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.363 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -578.260714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.752694 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.576 local terms energy: -154.218271 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -570.857274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059013 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.000 local terms energy: -155.105026 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -556.476254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.667099 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.004 local terms energy: -153.696549 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -506.750402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554073 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -131.700 Base-Backbone interact. energy: 4.365 local terms energy: -137.395804 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -38.035 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -506.103687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.658739 (E_RNA) where: Base-Base interactions energy: -384.431 where: short stacking energy: -140.467 Base-Backbone interact. energy: 1.580 local terms energy: -123.808404 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -498.212943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.697088 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -138.807 Base-Backbone interact. energy: 0.372 local terms energy: -127.726416 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -491.982535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.982535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.304607 (E_RNA) where: Base-Base interactions energy: -363.081 where: short stacking energy: -134.394 Base-Backbone interact. energy: 2.793 local terms energy: -134.016727 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -37.038 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: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -452.677100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.677100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.039651 (E_RNA) where: Base-Base interactions energy: -332.130 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.453 local terms energy: -128.136120 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.680 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -584.361800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.361800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495831 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.006 local terms energy: -169.811937 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -596.565291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686389 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -171.787105 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.717 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -572.673206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756898 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.006 local terms energy: -157.152852 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -580.868253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940058 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.644 local terms energy: -157.914043 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.078 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: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -574.173469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265643 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.001 local terms energy: -151.901509 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.304 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -525.625224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.573520 (E_RNA) where: Base-Base interactions energy: -385.547 where: short stacking energy: -140.567 Base-Backbone interact. energy: -1.607 local terms energy: -139.419891 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -40.449 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -493.619979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.619979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.347770 (E_RNA) where: Base-Base interactions energy: -357.337 where: short stacking energy: -137.474 Base-Backbone interact. energy: -0.106 local terms energy: -138.904720 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -486.215879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.215879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.408421 (E_RNA) where: Base-Base interactions energy: -362.478 where: short stacking energy: -131.898 Base-Backbone interact. energy: 0.375 local terms energy: -125.736948 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -485.645714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.350141 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -131.192 Base-Backbone interact. energy: 2.237 local terms energy: -121.042836 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -37.867 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: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -481.795705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.795705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.073864 (E_RNA) where: Base-Base interactions energy: -356.527 where: short stacking energy: -131.077 Base-Backbone interact. energy: 5.294 local terms energy: -132.309734 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -592.957242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025302 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.002 local terms energy: -164.321497 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -51.108 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -584.439449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.731904 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.000 local terms energy: -161.774765 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.776 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -582.646957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.646957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036301 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.009 local terms energy: -169.635215 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -563.134905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291440 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.043 local terms energy: -146.627025 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -556.232878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701526 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.053 local terms energy: -146.666058 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -526.206537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.103293 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.275 local terms energy: -143.130222 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -40.111 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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -482.677170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.677170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.800456 (E_RNA) where: Base-Base interactions energy: -354.380 where: short stacking energy: -132.457 Base-Backbone interact. energy: 0.056 local terms energy: -130.476233 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -486.080963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.080963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264780 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -130.576 Base-Backbone interact. energy: 1.198 local terms energy: -132.458381 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -487.930911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.930911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.688792 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.297 local terms energy: -139.741778 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -483.745049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.745049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.558103 (E_RNA) where: Base-Base interactions energy: -365.792 where: short stacking energy: -130.540 Base-Backbone interact. energy: 0.300 local terms energy: -120.065858 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 1.813 (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: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -589.327555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.327555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819079 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.001 local terms energy: -166.429478 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -590.696454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.989954 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.004 local terms energy: -166.370543 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.591 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -581.708709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.120294 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.004 local terms energy: -149.312585 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -569.221869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.221869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920194 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -158.869015 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.768 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -557.570097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.570097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.404544 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.015 local terms energy: -148.715209 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -46.626 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -530.792305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.792305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156977 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -143.516 Base-Backbone interact. energy: 3.876 local terms energy: -148.280357 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -478.972699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.972699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.632420 (E_RNA) where: Base-Base interactions energy: -355.612 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.575 local terms energy: -128.445922 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 5.660 (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: 451 Temperature: 1.250000 Total energy: -503.154053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.154053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.545227 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.406 local terms energy: -139.389448 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -486.303104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.303104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.797258 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -135.253 Base-Backbone interact. energy: 0.069 local terms energy: -127.072783 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -462.008199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.008199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.611159 (E_RNA) where: Base-Base interactions energy: -356.237 where: short stacking energy: -125.659 Base-Backbone interact. energy: 0.731 local terms energy: -107.105212 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -35.209 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: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -590.183578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443080 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.003 local terms energy: -167.273313 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.414 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -575.196952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263410 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.935463 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -573.503806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790298 (E_RNA) where: Base-Base interactions energy: -411.799 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.299 local terms energy: -161.691996 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.381 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -577.414232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775731 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.157 local terms energy: -156.761913 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -553.031648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811926 (E_RNA) where: Base-Base interactions energy: -401.602 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.001 local terms energy: -152.208656 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -47.350 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: 452 Temperature: 1.150000 Total energy: -530.173800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.173800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.076622 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -137.634 Base-Backbone interact. energy: 0.786 local terms energy: -143.083429 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.163 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -503.937784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.937784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579217 (E_RNA) where: Base-Base interactions energy: -377.649 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.046 local terms energy: -126.883485 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -497.691815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.691815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.405438 (E_RNA) where: Base-Base interactions energy: -370.091 where: short stacking energy: -131.165 Base-Backbone interact. energy: 0.638 local terms energy: -128.953109 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -491.536910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.023283 (E_RNA) where: Base-Base interactions energy: -378.300 where: short stacking energy: -130.982 Base-Backbone interact. energy: 2.258 local terms energy: -116.256774 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -477.105783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.090415 (E_RNA) where: Base-Base interactions energy: -352.170 where: short stacking energy: -121.189 Base-Backbone interact. energy: 0.643 local terms energy: -126.562767 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -37.887 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -589.950643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.950643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227255 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.006 local terms energy: -160.326530 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.791 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -578.571652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777001 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.243 local terms energy: -164.985405 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.612 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: 453 Temperature: 1.000000 Total energy: -565.062804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480943 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.005 local terms energy: -153.457067 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.974 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -571.213010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275267 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.014 local terms energy: -155.915259 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -562.846208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263489 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.042 local terms energy: -148.871993 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.594 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -524.956759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.956759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654795 (E_RNA) where: Base-Base interactions energy: -379.385 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.696 local terms energy: -145.573553 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -520.260005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.966925 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -139.329 Base-Backbone interact. energy: -1.560 local terms energy: -136.239462 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -501.392835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.437268 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -138.188 Base-Backbone interact. energy: 0.315 local terms energy: -136.312567 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -505.425681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.425681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.891880 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -134.804 Base-Backbone interact. energy: 2.103 local terms energy: -137.100227 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -41.382 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -461.513005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.513005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569700 (E_RNA) where: Base-Base interactions energy: -355.328 where: short stacking energy: -122.361 Base-Backbone interact. energy: 0.746 local terms energy: -107.988109 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -595.508430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596784 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -169.512385 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -589.072824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400757 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.010 local terms energy: -163.794456 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -580.123517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492164 (E_RNA) where: Base-Base interactions energy: -422.468 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.001 local terms energy: -158.023201 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -573.479334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286528 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.007 local terms energy: -159.122348 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -50.801 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -568.286176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826177 (E_RNA) where: Base-Base interactions energy: -412.912 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.003 local terms energy: -155.911001 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -514.864801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539276 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -133.561 Base-Backbone interact. energy: 1.023 local terms energy: -131.016365 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -514.419457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.419457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372776 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -143.233 Base-Backbone interact. energy: -1.156 local terms energy: -129.926914 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -492.991693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.991693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.257478 (E_RNA) where: Base-Base interactions energy: -370.548 where: short stacking energy: -144.048 Base-Backbone interact. energy: 7.025 local terms energy: -130.734900 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -42.611 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -517.731955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.731955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.224509 (E_RNA) where: Base-Base interactions energy: -386.644 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.187 local terms energy: -131.393696 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -467.380017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.380017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.919984 (E_RNA) where: Base-Base interactions energy: -353.744 where: short stacking energy: -121.579 Base-Backbone interact. energy: 2.109 local terms energy: -117.285496 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.072 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -596.541277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692356 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.041 local terms energy: -166.277298 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.216 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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -581.944044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.944044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378264 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.000 local terms energy: -169.213254 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -581.519031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637688 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.000 local terms energy: -161.497778 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -574.507655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780157 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.028 local terms energy: -160.532536 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.124 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -572.337434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.446778 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.005 local terms energy: -161.449101 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.981 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -533.745885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.745885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.168313 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -148.051 Base-Backbone interact. energy: 0.086 local terms energy: -140.288032 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -506.697673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.697673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.986962 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -136.661 Base-Backbone interact. energy: 0.340 local terms energy: -137.203893 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -38.446 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: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -520.329039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.329039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.731700 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.256 local terms energy: -139.945003 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -489.703702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.703702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.464993 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -129.659 Base-Backbone interact. energy: 1.788 local terms energy: -122.836264 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -459.455183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.455183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.862602 (E_RNA) where: Base-Base interactions energy: -337.673 where: short stacking energy: -115.214 Base-Backbone interact. energy: 0.800 local terms energy: -124.990074 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -595.053915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.266645 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.239 local terms energy: -165.798875 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -582.593038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902343 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.004 local terms energy: -156.252688 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -581.501924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.501924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757579 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.020 local terms energy: -161.281831 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.648 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -569.389761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933322 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.000 local terms energy: -150.534021 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -558.485372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090597 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.028 local terms energy: -165.815300 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -47.621 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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -514.574707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.574707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695155 (E_RNA) where: Base-Base interactions energy: -383.242 where: short stacking energy: -138.659 Base-Backbone interact. energy: 1.200 local terms energy: -136.241327 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -517.956263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.956263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.264358 (E_RNA) where: Base-Base interactions energy: -379.436 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.006 local terms energy: -139.699096 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -504.054030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.054030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847739 (E_RNA) where: Base-Base interactions energy: -365.357 where: short stacking energy: -135.931 Base-Backbone interact. energy: 0.617 local terms energy: -140.107281 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -36.968 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: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -497.193872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.193872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.079268 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -145.318 Base-Backbone interact. energy: 1.986 local terms energy: -116.334526 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -40.162 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -487.300211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.920150 (E_RNA) where: Base-Base interactions energy: -365.932 where: short stacking energy: -136.631 Base-Backbone interact. energy: 0.529 local terms energy: -123.517231 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -593.858361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.167866 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.009 local terms energy: -160.620773 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.770 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: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -583.691817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095133 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.001 local terms energy: -161.651123 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.943 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -573.273339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834312 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.008 local terms energy: -160.733318 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -564.166740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.166740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795795 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.212 local terms energy: -154.621880 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -560.618670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.618670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506047 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.002 local terms energy: -154.420909 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -45.985 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -546.008752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.473716 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.283 local terms energy: -146.884398 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -520.091121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.091121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.590338 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.460 local terms energy: -134.894157 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -496.593647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.593647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.048284 (E_RNA) where: Base-Base interactions energy: -371.349 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.577 local terms energy: -125.122395 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -490.615185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.615185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770164 (E_RNA) where: Base-Base interactions energy: -355.626 where: short stacking energy: -132.255 Base-Backbone interact. energy: 0.358 local terms energy: -137.502535 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -37.788 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -491.709866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.308291 (E_RNA) where: Base-Base interactions energy: -361.502 where: short stacking energy: -139.695 Base-Backbone interact. energy: 0.081 local terms energy: -134.887282 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -589.920184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071428 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.001 local terms energy: -158.928786 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -50.897 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -586.009443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.009443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263052 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.000 local terms energy: -163.372011 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -49.048 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -575.224666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.404600 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.005 local terms energy: -154.653537 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -51.147 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -570.537464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909308 (E_RNA) where: Base-Base interactions energy: -412.603 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.012 local terms energy: -158.294837 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -560.039605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494885 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.157 local terms energy: -143.713097 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -562.690091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.040574 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.020 local terms energy: -150.559343 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -496.046884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.046884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963682 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -139.323 Base-Backbone interact. energy: 3.920 local terms energy: -135.542384 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -502.175597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.175597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.829447 (E_RNA) where: Base-Base interactions energy: -369.984 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.177 local terms energy: -136.906403 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -480.431810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.431810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.285146 (E_RNA) where: Base-Base interactions energy: -366.182 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.850 local terms energy: -118.253894 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -471.724827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.724827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.245249 (E_RNA) where: Base-Base interactions energy: -349.908 where: short stacking energy: -132.771 Base-Backbone interact. energy: 1.501 local terms energy: -123.838526 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -593.188231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395368 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.001 local terms energy: -171.053273 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -52.662 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: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -587.262788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469444 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.004 local terms energy: -167.317026 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.042 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -578.600268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816801 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.001 local terms energy: -162.340616 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -581.855918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283628 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.004 local terms energy: -162.269539 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -568.220983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407145 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.001 local terms energy: -160.406837 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -560.117515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.822234 (E_RNA) where: Base-Base interactions energy: -404.416 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.001 local terms energy: -156.404504 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -517.814721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.452777 (E_RNA) where: Base-Base interactions energy: -382.832 where: short stacking energy: -140.636 Base-Backbone interact. energy: 0.689 local terms energy: -137.053046 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -478.968382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.968382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.660266 (E_RNA) where: Base-Base interactions energy: -359.412 where: short stacking energy: -131.094 Base-Backbone interact. energy: 2.422 local terms energy: -123.671013 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -476.016366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.016366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.374120 (E_RNA) where: Base-Base interactions energy: -347.195 where: short stacking energy: -124.086 Base-Backbone interact. energy: 1.229 local terms energy: -131.408535 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -456.211490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.211490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.495625 (E_RNA) where: Base-Base interactions energy: -329.239 where: short stacking energy: -121.321 Base-Backbone interact. energy: -0.487 local terms energy: -129.768972 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -590.747960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999979 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.000 local terms energy: -162.603688 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -578.585866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.585866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063353 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.241 local terms energy: -155.450026 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -583.393189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009670 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.000 local terms energy: -163.297925 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -557.410443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.776977 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.002 local terms energy: -146.638822 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.367 (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: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -562.710292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.156685 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.039 local terms energy: -151.978169 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -550.213225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932282 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.001 local terms energy: -148.057293 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -500.527065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.527065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295941 (E_RNA) where: Base-Base interactions energy: -371.659 where: short stacking energy: -134.606 Base-Backbone interact. energy: -0.642 local terms energy: -129.290689 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.769 (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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -502.063256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.063256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.203933 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -131.293 Base-Backbone interact. energy: 0.577 local terms energy: -131.122940 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -473.636210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.636210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.756455 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.315 local terms energy: -136.088466 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -470.087301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.087301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.059430 (E_RNA) where: Base-Base interactions energy: -343.521 where: short stacking energy: -129.360 Base-Backbone interact. energy: 1.219 local terms energy: -130.757636 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -598.799528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113445 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.000 local terms energy: -160.511855 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -586.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.730607 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.001 local terms energy: -155.299112 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -583.140462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429790 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.002781 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -47.175 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -568.945093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097057 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.160 local terms energy: -158.135354 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -49.540 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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -563.399153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.399153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181433 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.041 local terms energy: -154.738771 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.647 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -555.534412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835929 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.008 local terms energy: -151.029191 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.718 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -498.193502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.193502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.316335 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -134.841 Base-Backbone interact. energy: 2.317 local terms energy: -136.801279 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -495.185363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.185363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.403005 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -138.351 Base-Backbone interact. energy: 2.282 local terms energy: -124.346723 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -476.551838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.551838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.307960 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -136.189 Base-Backbone interact. energy: 0.146 local terms energy: -127.549177 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -472.055202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.055202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827613 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.500 local terms energy: -118.482116 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -583.833416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.833416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914711 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.001 local terms energy: -156.933386 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -47.323 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: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -582.772245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995810 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.008 local terms energy: -161.869573 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.979 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: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -573.817418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895463 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.002 local terms energy: -154.744155 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -573.237974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548841 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -157.657388 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -52.009 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: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -562.494661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934036 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.048 local terms energy: -156.519028 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -559.395543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169472 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.006 local terms energy: -151.330535 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -515.593107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.593107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.224160 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -141.184 Base-Backbone interact. energy: 3.576 local terms energy: -127.822047 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -500.906551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.897675 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -131.682 Base-Backbone interact. energy: 0.662 local terms energy: -138.402467 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -473.395288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.395288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.899541 (E_RNA) where: Base-Base interactions energy: -344.942 where: short stacking energy: -129.656 Base-Backbone interact. energy: 0.819 local terms energy: -133.776252 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -453.864277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.864277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.350430 (E_RNA) where: Base-Base interactions energy: -344.389 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.180 local terms energy: -117.781408 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -590.002406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055089 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -158.440741 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -582.603938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235695 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -165.412221 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.948 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -577.995102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.209891 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.011 local terms energy: -161.607364 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.777 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -575.471622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799752 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.000 local terms energy: -157.256444 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -562.657234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047469 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.003 local terms energy: -158.331666 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -565.540327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952693 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.004 local terms energy: -153.020082 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -518.162255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.162255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632256 (E_RNA) where: Base-Base interactions energy: -380.360 where: short stacking energy: -136.962 Base-Backbone interact. energy: 0.961 local terms energy: -139.319244 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -493.783567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.783567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.834672 (E_RNA) where: Base-Base interactions energy: -359.981 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.321 local terms energy: -134.532464 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -501.701191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.701191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.059135 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -137.881 Base-Backbone interact. energy: -1.019 local terms energy: -133.665952 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -449.689086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.689086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132714 (E_RNA) where: Base-Base interactions energy: -325.794 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.225 local terms energy: -127.113675 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -590.436823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675439 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.001 local terms energy: -158.138943 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -586.898655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995664 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.165 local terms energy: -154.184144 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -51.380 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: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -583.807433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886704 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.002 local terms energy: -157.171297 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.621 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: 464 Temperature: 1.050000 Total energy: -573.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.885295 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.005 local terms energy: -167.088650 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.308 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: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -564.269880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.269880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424411 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.004 local terms energy: -151.967025 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -549.582632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.570641 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.005 local terms energy: -148.573707 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -514.367227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.367227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.331192 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.640 local terms energy: -139.628952 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -486.166548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.166548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.395186 (E_RNA) where: Base-Base interactions energy: -353.154 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.265 local terms energy: -134.976926 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -486.106224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.106224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.906733 (E_RNA) where: Base-Base interactions energy: -358.142 where: short stacking energy: -131.500 Base-Backbone interact. energy: -1.241 local terms energy: -127.524035 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -441.209451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.209451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338075 (E_RNA) where: Base-Base interactions energy: -313.112 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.302 local terms energy: -134.924479 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -585.280444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557564 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.042 local terms energy: -164.051852 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -49.471 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -592.715142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.916445 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.162 local terms energy: -167.878811 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -591.766671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.766671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205486 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -164.777574 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -583.558317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678150 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -158.693324 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -557.279975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999008 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.007 local terms energy: -145.960953 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -50.389 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -573.524837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.524837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951848 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.042 local terms energy: -161.976287 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -510.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.526716 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -139.248 Base-Backbone interact. energy: 2.716 local terms energy: -142.120552 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -492.730869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.730869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.729590 (E_RNA) where: Base-Base interactions energy: -363.464 where: short stacking energy: -133.622 Base-Backbone interact. energy: 0.744 local terms energy: -131.009765 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.760 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -488.114531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.114531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.882093 (E_RNA) where: Base-Base interactions energy: -367.491 where: short stacking energy: -138.007 Base-Backbone interact. energy: 7.436 local terms energy: -128.827405 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -438.573841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.573841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.658265 (E_RNA) where: Base-Base interactions energy: -315.535 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.541 local terms energy: -125.582590 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -33.586 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -584.726070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060838 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.046 local terms energy: -156.835884 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -585.625128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247989 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.123 local terms energy: -162.510571 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.423 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -573.935756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844678 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.001 local terms energy: -162.709912 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -581.634538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.634538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095747 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.002 local terms energy: -164.794001 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -563.322065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.627535 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.009 local terms energy: -158.283415 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -560.633915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917323 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.001 local terms energy: -145.375155 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -507.850934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.850934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.287783 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.174 local terms energy: -127.921493 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -505.117037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.117037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.273178 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -136.996 Base-Backbone interact. energy: 0.993 local terms energy: -137.926065 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -473.562981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.562981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.484075 (E_RNA) where: Base-Base interactions energy: -342.130 where: short stacking energy: -119.482 Base-Backbone interact. energy: -0.513 local terms energy: -131.840610 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -34.736 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -426.491382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.491382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.384009 (E_RNA) where: Base-Base interactions energy: -304.634 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.833 local terms energy: -126.916775 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -589.346384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564487 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.293 local terms energy: -154.993479 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -584.073652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300698 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.156 local terms energy: -160.468958 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.514 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -578.736047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.736047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.887489 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.003 local terms energy: -165.579667 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -49.556 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -583.910440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.262798 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.001 local terms energy: -167.365614 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -52.462 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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -562.101926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.258644 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -158.023 Base-Backbone interact. energy: 0.307 local terms energy: -145.932639 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.742 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -521.836644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.836644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.230533 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -145.093 Base-Backbone interact. energy: 0.194 local terms energy: -142.448714 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.394 (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: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -542.191371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.191371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711112 (E_RNA) where: Base-Base interactions energy: -400.554 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.002 local terms energy: -142.222611 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -475.456956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.456956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.830546 (E_RNA) where: Base-Base interactions energy: -343.852 where: short stacking energy: -123.036 Base-Backbone interact. energy: -1.078 local terms energy: -135.900377 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -484.092621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.093535 (E_RNA) where: Base-Base interactions energy: -374.516 where: short stacking energy: -131.568 Base-Backbone interact. energy: 0.097 local terms energy: -114.674682 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 5.001 (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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -453.112235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.112235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.207596 (E_RNA) where: Base-Base interactions energy: -334.564 where: short stacking energy: -128.157 Base-Backbone interact. energy: -0.632 local terms energy: -124.011394 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -587.510896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661548 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.001 local terms energy: -161.210045 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -580.746989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981701 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.001 local terms energy: -157.495767 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -581.323911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633023 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.005 local terms energy: -155.928085 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -49.001 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -570.810076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.388414 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.382618 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -527.260471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.888562 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.272 local terms energy: -139.833013 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -557.974598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784866 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.012 local terms energy: -154.748729 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -48.374 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -547.677157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.135751 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.003 local terms energy: -144.153710 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -497.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.497261 (E_RNA) where: Base-Base interactions energy: -367.632 where: short stacking energy: -132.998 Base-Backbone interact. energy: -1.107 local terms energy: -129.758389 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -34.306 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -451.678206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.678206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.914375 (E_RNA) where: Base-Base interactions energy: -334.134 where: short stacking energy: -128.777 Base-Backbone interact. energy: 0.370 local terms energy: -122.150308 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -475.809030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.271355 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.846 local terms energy: -132.303789 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 4.462 (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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -588.313133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649383 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.413 local terms energy: -163.840664 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -588.035196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061702 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.001 local terms energy: -163.240945 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -577.513105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739569 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.000 local terms energy: -159.271559 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.515 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -586.629344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.660594 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.297 local terms energy: -158.428992 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -522.684469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.684469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502349 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.802 local terms energy: -130.976757 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.290 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -560.188310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421698 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.005 local terms energy: -155.579141 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -560.330754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.330754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.648083 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.124 local terms energy: -150.029783 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -485.135628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.907576 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.180 local terms energy: -126.722999 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -39.065 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -445.416817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.416817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518895 (E_RNA) where: Base-Base interactions energy: -338.608 where: short stacking energy: -129.980 Base-Backbone interact. energy: -0.254 local terms energy: -112.657681 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -480.795118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.795118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823091 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.867 local terms energy: -119.527896 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -597.110599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257453 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.001 local terms energy: -165.389590 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -585.927539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483222 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.000 local terms energy: -159.896571 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -579.662053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879667 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.001 local terms energy: -157.697728 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -572.472450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.472450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582914 (E_RNA) where: Base-Base interactions energy: -425.960 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.009 local terms energy: -146.613418 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -567.055403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460598 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.242 local terms energy: -145.707883 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -514.745133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865566 (E_RNA) where: Base-Base interactions energy: -370.061 where: short stacking energy: -132.626 Base-Backbone interact. energy: -0.396 local terms energy: -146.408400 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -549.143074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.143074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.982592 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.003 local terms energy: -145.228469 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -506.915502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.686243 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.415 local terms energy: -123.884248 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -501.176464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.176464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.107300 (E_RNA) where: Base-Base interactions energy: -368.618 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.585 local terms energy: -132.903981 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -426.751733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.751733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.500309 (E_RNA) where: Base-Base interactions energy: -306.313 where: short stacking energy: -111.869 Base-Backbone interact. energy: -0.274 local terms energy: -127.913222 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -586.554935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.554935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795861 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.575 local terms energy: -168.699300 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -594.836358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989653 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -163.206007 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.077 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: 471 Temperature: 1.000000 Total energy: -578.624923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.624923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774909 (E_RNA) where: Base-Base interactions energy: -416.268 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.008 local terms energy: -162.498308 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -567.927928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093774 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.314 local terms energy: -159.791072 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -557.088681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566080 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.089 local terms energy: -151.258706 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -549.688393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452758 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.425 local terms energy: -146.104012 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -517.908034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.908034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.474302 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.314 local terms energy: -134.030291 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -506.266306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.266306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685169 (E_RNA) where: Base-Base interactions energy: -367.094 where: short stacking energy: -131.245 Base-Backbone interact. energy: 0.772 local terms energy: -142.363372 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -36.397 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: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -492.615758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.615758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.165965 (E_RNA) where: Base-Base interactions energy: -361.226 where: short stacking energy: -131.805 Base-Backbone interact. energy: 0.013 local terms energy: -131.953039 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -38.531 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -436.624807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.624807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.804027 (E_RNA) where: Base-Base interactions energy: -329.410 where: short stacking energy: -123.243 Base-Backbone interact. energy: 1.794 local terms energy: -113.188415 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -591.444326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858481 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.000 local terms energy: -170.503983 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -590.263279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457225 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.279 local terms energy: -169.020137 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -572.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149276 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.001 local terms energy: -148.543466 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.627 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -561.814168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233224 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.001 local terms energy: -153.474565 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -568.811004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.974650 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.001 local terms energy: -146.956559 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -548.543324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835259 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.007 local terms energy: -141.616900 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -524.011564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415589 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -142.746 Base-Backbone interact. energy: 1.198 local terms energy: -150.135133 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -481.318691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.318691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.505755 (E_RNA) where: Base-Base interactions energy: -354.064 where: short stacking energy: -129.119 Base-Backbone interact. energy: 2.009 local terms energy: -130.451432 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -450.669189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.669189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.681363 (E_RNA) where: Base-Base interactions energy: -332.689 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.189 local terms energy: -121.803663 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -469.254558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.279989 (E_RNA) where: Base-Base interactions energy: -356.510 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.532 local terms energy: -114.335035 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.663114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.663114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882212 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.007 local terms energy: -168.544020 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.721 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -586.926655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148965 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.002 local terms energy: -166.278672 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.843 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -577.016782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.510550 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.001 local terms energy: -161.281970 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -563.376461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.376461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579182 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.002 local terms energy: -150.004847 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -49.901 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -566.070014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.645383 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.042 local terms energy: -150.312861 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.074 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: 473 Temperature: 1.150000 Total energy: -548.665414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.108128 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.042 local terms energy: -151.936910 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.296 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: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -524.850597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.850597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577576 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -145.278 Base-Backbone interact. energy: 0.676 local terms energy: -135.512592 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -482.175757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.175757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994295 (E_RNA) where: Base-Base interactions energy: -358.775 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.536 local terms energy: -124.683707 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -463.199184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.199184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.593416 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.122 local terms energy: -130.777833 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -460.244831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.244831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.508172 (E_RNA) where: Base-Base interactions energy: -346.936 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.173 local terms energy: -116.398541 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -590.983033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992585 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -161.632594 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -593.995175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091690 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.004 local terms energy: -169.581664 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.574 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: 474 Temperature: 1.000000 Total energy: -572.334196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532001 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.003 local terms energy: -149.281756 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -46.014 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -572.094720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.094720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385234 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.455 local terms energy: -153.555612 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.680 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -569.956171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311452 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.043 local terms energy: -159.384596 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -568.268898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408100 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -154.702932 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -502.947421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.947421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.626361 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -128.452 Base-Backbone interact. energy: 0.640 local terms energy: -133.091568 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -463.882809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.882809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.597875 (E_RNA) where: Base-Base interactions energy: -346.828 where: short stacking energy: -128.739 Base-Backbone interact. energy: 2.476 local terms energy: -121.171347 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -465.089359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.897671 (E_RNA) where: Base-Base interactions energy: -342.535 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.252 local terms energy: -125.110631 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -462.982330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.982330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.424426 (E_RNA) where: Base-Base interactions energy: -337.086 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.539 local terms energy: -128.798893 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 3.442 (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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -589.586277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746421 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -167.491470 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -47.941 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -581.668935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103103 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.001 local terms energy: -154.251035 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -579.364015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468520 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.001 local terms energy: -160.285303 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -576.891668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.891668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250739 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.001 local terms energy: -165.068597 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -567.349784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.562142 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.004 local terms energy: -152.170596 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -567.733368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048939 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -149.877688 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.153 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: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -510.669217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.669217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.248341 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -149.477 Base-Backbone interact. energy: 2.607 local terms energy: -135.489806 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -469.881349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.881349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.842617 (E_RNA) where: Base-Base interactions energy: -346.077 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.947 local terms energy: -124.819261 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -463.246200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.246200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.464841 (E_RNA) where: Base-Base interactions energy: -346.959 where: short stacking energy: -123.892 Base-Backbone interact. energy: 2.256 local terms energy: -121.761526 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -36.478 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -450.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.414116 (E_RNA) where: Base-Base interactions energy: -335.275 where: short stacking energy: -120.743 Base-Backbone interact. energy: 1.014 local terms energy: -122.152732 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 5.694 (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: 476 Temperature: 0.900000 Total energy: -585.573539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.898350 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.002 local terms energy: -156.727584 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -589.321934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847653 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.001 local terms energy: -165.358563 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -581.986959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.986959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147364 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -158.575438 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -52.672 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -574.131021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356745 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.003 local terms energy: -152.986212 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -566.005638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.005638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606275 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.001 local terms energy: -151.263414 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -48.240 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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -549.224191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.224191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664692 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.433 local terms energy: -147.010908 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -517.117045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.398063 (E_RNA) where: Base-Base interactions energy: -392.035 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.680 local terms energy: -125.079967 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -486.928918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.928918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.023730 (E_RNA) where: Base-Base interactions energy: -367.310 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.105 local terms energy: -120.608483 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -33.470 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: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -462.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.810537 (E_RNA) where: Base-Base interactions energy: -333.658 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.432 local terms energy: -132.721164 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -460.056717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.056717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.964940 (E_RNA) where: Base-Base interactions energy: -340.094 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.264 local terms energy: -125.607090 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -584.875966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.875966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157961 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.025073 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -587.462757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612704 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.002 local terms energy: -168.042701 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -581.294802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749968 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.001 local terms energy: -159.197564 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.311 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -569.065159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847097 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.134 local terms energy: -157.409115 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -566.210767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559576 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -145.757395 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.540 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -543.540535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.540535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.854256 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.192 local terms energy: -136.565882 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -516.173960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.173960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.608839 (E_RNA) where: Base-Base interactions energy: -381.736 where: short stacking energy: -134.017 Base-Backbone interact. energy: 0.040 local terms energy: -135.912552 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -40.541 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -474.459823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.459823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.659185 (E_RNA) where: Base-Base interactions energy: -355.489 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.352 local terms energy: -119.817822 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -488.313744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.313744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.932673 (E_RNA) where: Base-Base interactions energy: -359.947 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.343 local terms energy: -129.642500 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -37.815 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -481.577825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.616281 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.285 local terms energy: -121.213950 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -594.075989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239717 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.002 local terms energy: -164.360614 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -584.223792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374617 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.001 local terms energy: -158.175940 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -575.743848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.743848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909554 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.057 local terms energy: -146.963598 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -566.656934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317502 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.002 local terms energy: -149.816558 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -570.830672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.830672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369456 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.002 local terms energy: -159.624060 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -543.355966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.355966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.695446 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.065 local terms energy: -134.460467 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -526.362298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.025914 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -139.894 Base-Backbone interact. energy: 1.831 local terms energy: -141.621537 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -40.444 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -470.043783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.043783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.979432 (E_RNA) where: Base-Base interactions energy: -346.260 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.005 local terms energy: -128.281787 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -490.388949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.388949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.667569 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.552 local terms energy: -129.440535 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -487.689786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185952 (E_RNA) where: Base-Base interactions energy: -363.855 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.244 local terms energy: -125.087175 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -35.643 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -590.597860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800440 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.889208 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -575.145185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385557 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -160.635 Base-Backbone interact. energy: 1.429 local terms energy: -154.932933 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -576.965354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101630 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.212 local terms energy: -161.242405 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.127 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -574.878164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150239 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.002 local terms energy: -157.289323 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -559.553340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.553340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.923956 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.001 local terms energy: -148.824496 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -550.570775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904955 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.003 local terms energy: -147.670811 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -512.648949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.648949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024296 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -128.377 Base-Backbone interact. energy: 3.859 local terms energy: -137.896018 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -482.648456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.648456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.625687 (E_RNA) where: Base-Base interactions energy: -348.675 where: short stacking energy: -128.353 Base-Backbone interact. energy: -2.766 local terms energy: -135.444260 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -480.483286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.483286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.787612 (E_RNA) where: Base-Base interactions energy: -352.228 where: short stacking energy: -130.852 Base-Backbone interact. energy: -1.516 local terms energy: -131.043461 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -456.287173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.287173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.067325 (E_RNA) where: Base-Base interactions energy: -344.956 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.738 local terms energy: -115.372766 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -596.480603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752602 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.175 local terms energy: -164.412105 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -584.919573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066891 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -161.230 Base-Backbone interact. energy: 0.183 local terms energy: -160.141492 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -578.143392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.143392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412377 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.414 local terms energy: -156.671977 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.460 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -565.035716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945103 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.162 local terms energy: -149.883616 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.411 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -566.788085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329633 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.003 local terms energy: -153.061118 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -561.294537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.294537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448943 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.001 local terms energy: -148.053674 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.386 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -506.280317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.280317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.594481 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -137.262 Base-Backbone interact. energy: 0.061 local terms energy: -132.911507 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -487.873967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.873967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525237 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.467 local terms energy: -125.666188 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -36.584 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -457.643569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.643569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911016 (E_RNA) where: Base-Base interactions energy: -348.398 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.183 local terms energy: -113.330216 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -452.214768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.214768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.096561 (E_RNA) where: Base-Base interactions energy: -341.470 where: short stacking energy: -120.471 Base-Backbone interact. energy: -0.369 local terms energy: -112.258097 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -35.361 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -593.502792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752165 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.043 local terms energy: -172.950184 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -52.467 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: 481 Temperature: 0.950000 Total energy: -581.921514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080485 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.001 local terms energy: -157.765778 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -579.229298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601958 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.005 local terms energy: -155.858088 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -569.430644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717945 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.042 local terms energy: -151.993588 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -570.153380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.153380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432153 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.043 local terms energy: -149.766568 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -551.969013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303465 (E_RNA) where: Base-Base interactions energy: -407.112 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.286 local terms energy: -146.036333 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -500.233034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.233034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.712209 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -131.614 Base-Backbone interact. energy: -0.548 local terms energy: -132.125108 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -486.632757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616320 (E_RNA) where: Base-Base interactions energy: -352.940 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.616 local terms energy: -137.255290 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 3.984 (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: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -465.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.207590 (E_RNA) where: Base-Base interactions energy: -341.216 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.518 local terms energy: -130.473849 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -430.466852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.466852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.769652 (E_RNA) where: Base-Base interactions energy: -312.781 where: short stacking energy: -110.460 Base-Backbone interact. energy: 1.671 local terms energy: -126.658924 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -601.402079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727460 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.014 local terms energy: -172.932073 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -584.472282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.472282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924849 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.002 local terms energy: -162.017757 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -569.108778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.549649 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.003 local terms energy: -149.539336 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.462 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: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -576.563260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636633 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.005 local terms energy: -155.898909 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -563.185046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844226 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.123 local terms energy: -154.359918 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -566.209278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660659 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.004 local terms energy: -146.436677 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.246 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -521.965817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.965817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257107 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -141.212 Base-Backbone interact. energy: 0.331 local terms energy: -144.490530 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -487.311712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.311712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.872429 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.724 local terms energy: -133.445261 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -39.741 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: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -458.698549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.698549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.355385 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -127.746 Base-Backbone interact. energy: 2.086 local terms energy: -130.049077 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -447.070387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.070387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.978631 (E_RNA) where: Base-Base interactions energy: -332.064 where: short stacking energy: -124.546 Base-Backbone interact. energy: 0.200 local terms energy: -119.114155 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -595.661193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692377 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.007 local terms energy: -174.288199 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -593.795184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.905988 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.157 local terms energy: -160.273796 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -52.435 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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -570.528257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776523 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.004 local terms energy: -155.309364 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.693 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: 483 Temperature: 1.050000 Total energy: -578.629856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642171 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.001 local terms energy: -157.062396 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -565.126004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.126004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.409806 (E_RNA) where: Base-Base interactions energy: -408.704 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.243 local terms energy: -157.065088 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -558.617785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037076 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.010 local terms energy: -159.753843 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.813 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -519.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415604 (E_RNA) where: Base-Base interactions energy: -370.852 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.464 local terms energy: -149.100201 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -506.047381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.047381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.896719 (E_RNA) where: Base-Base interactions energy: -370.093 where: short stacking energy: -132.751 Base-Backbone interact. energy: 0.518 local terms energy: -137.322338 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -38.319 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: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -475.349078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.349078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893980 (E_RNA) where: Base-Base interactions energy: -361.756 where: short stacking energy: -139.012 Base-Backbone interact. energy: 0.866 local terms energy: -118.003839 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -428.811619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.811619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.905611 (E_RNA) where: Base-Base interactions energy: -317.118 where: short stacking energy: -116.967 Base-Backbone interact. energy: 0.513 local terms energy: -121.301111 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 9.094 (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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -601.756103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.756103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996288 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -173.327351 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -587.003247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121174 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.001 local terms energy: -170.638494 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -580.813015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218487 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.000 local terms energy: -170.155737 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -564.273763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.929848 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.041 local terms energy: -150.009812 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.671 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: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -562.963833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093763 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.156 local terms energy: -152.381558 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.963 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -556.114972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.444774 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.002 local terms energy: -143.238947 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -49.769 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -515.738414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.738414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.273365 (E_RNA) where: Base-Base interactions energy: -384.652 where: short stacking energy: -141.078 Base-Backbone interact. energy: 1.089 local terms energy: -132.709923 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -526.004126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.019985 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -143.010 Base-Backbone interact. energy: 0.716 local terms energy: -140.639556 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -483.576219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.576219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.944512 (E_RNA) where: Base-Base interactions energy: -366.727 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.512 local terms energy: -117.704995 where: bonds (distance) C4'-P energy: -5.072 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -35.678 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: 484 Temperature: 1.350000 Total energy: -440.857942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.857942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.374809 (E_RNA) where: Base-Base interactions energy: -323.371 where: short stacking energy: -116.637 Base-Backbone interact. energy: -1.007 local terms energy: -120.996496 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -589.363907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.363907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537302 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.000 local terms energy: -167.306555 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.889 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -587.192043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292076 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.124 local terms energy: -165.226903 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -579.328243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549822 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.041 local terms energy: -153.203984 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -565.096411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384570 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.000 local terms energy: -155.647186 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -562.704379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.471061 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.239 local terms energy: -159.363133 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -563.616601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287033 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.301 local terms energy: -158.823060 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -509.478259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.011615 (E_RNA) where: Base-Base interactions energy: -376.347 where: short stacking energy: -129.221 Base-Backbone interact. energy: 0.203 local terms energy: -135.867430 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -521.764061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.764061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.760223 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -139.659 Base-Backbone interact. energy: -1.207 local terms energy: -136.927225 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -480.206527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.206527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.690503 (E_RNA) where: Base-Base interactions energy: -354.832 where: short stacking energy: -130.248 Base-Backbone interact. energy: 3.333 local terms energy: -130.191256 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -38.930 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: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -413.817021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.817021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.727030 (E_RNA) where: Base-Base interactions energy: -309.889 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.904 local terms energy: -107.933953 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -597.149938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.149938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492609 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.242 local terms energy: -167.724634 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -590.646820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.362972 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.004 local terms energy: -167.310618 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -52.730 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -578.480221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.480221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775783 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.051853 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -563.878895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106141 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.002 local terms energy: -158.098065 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -558.818238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274755 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.019 local terms energy: -149.774496 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -542.653595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.863195 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.227 local terms energy: -143.776576 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -496.978421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.978421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.266106 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -139.149 Base-Backbone interact. energy: 3.483 local terms energy: -122.215765 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -493.818969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.818969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.654234 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -136.877 Base-Backbone interact. energy: 5.386 local terms energy: -127.397997 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -445.708761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.855574 (E_RNA) where: Base-Base interactions energy: -336.621 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.342 local terms energy: -112.892318 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -465.284176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.284176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.824381 (E_RNA) where: Base-Base interactions energy: -357.045 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.714 local terms energy: -110.065128 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -592.981325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109926 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.006 local terms energy: -161.599172 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -586.933583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147349 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.417 local terms energy: -163.093768 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.998 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: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -577.980570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177794 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.000 local terms energy: -163.221881 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -583.560909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948060 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.004 local terms energy: -170.907026 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.422 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: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -553.800386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.800386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313649 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.323 local terms energy: -151.870353 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -550.879250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.364863 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.128 local terms energy: -147.075065 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -505.093789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.093789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.823519 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -138.444 Base-Backbone interact. energy: 0.180 local terms energy: -136.349495 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -469.956111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.597854 (E_RNA) where: Base-Base interactions energy: -345.813 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.589 local terms energy: -125.196528 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -37.777 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: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -496.200667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.200667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.389972 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -142.088 Base-Backbone interact. energy: 0.204 local terms energy: -129.162236 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -457.392369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.392369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.056593 (E_RNA) where: Base-Base interactions energy: -338.406 where: short stacking energy: -130.924 Base-Backbone interact. energy: 2.195 local terms energy: -122.844717 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -588.163818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.163818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346185 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.239 local terms energy: -166.805675 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.182 (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: 488 Temperature: 0.950000 Total energy: -585.648073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750296 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.002 local terms energy: -158.687973 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -51.327 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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -575.978258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.302930 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.000 local terms energy: -162.557313 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -567.045351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.045351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529855 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.001 local terms energy: -155.227808 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.999 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -559.040467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.419777 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.216 local terms energy: -149.587193 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -546.179256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.179256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679429 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.003 local terms energy: -149.040882 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -508.638321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.638321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.519376 (E_RNA) where: Base-Base interactions energy: -379.648 where: short stacking energy: -142.297 Base-Backbone interact. energy: 1.854 local terms energy: -132.724971 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -497.987034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.987034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.132850 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.316 local terms energy: -134.163294 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -466.088546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.088546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.463454 (E_RNA) where: Base-Base interactions energy: -356.912 where: short stacking energy: -124.354 Base-Backbone interact. energy: -0.229 local terms energy: -111.322392 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -483.941757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.941757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835626 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -133.067 Base-Backbone interact. energy: 0.359 local terms energy: -121.388195 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -587.428023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538997 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.239 local terms energy: -152.531243 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -585.749102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325776 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.001 local terms energy: -171.350197 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -574.328107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.328107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881743 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.017 local terms energy: -159.664491 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -560.531784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740748 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.003 local terms energy: -154.063861 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -556.610453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048232 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.003 local terms energy: -152.406629 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.446 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: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -549.920652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103873 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.003 local terms energy: -145.133006 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -510.222606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.222606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.811681 (E_RNA) where: Base-Base interactions energy: -373.953 where: short stacking energy: -135.148 Base-Backbone interact. energy: 0.746 local terms energy: -141.604730 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -36.310 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -480.418397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.899790 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -130.056 Base-Backbone interact. energy: 0.016 local terms energy: -122.962641 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -492.666094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.666094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.516446 (E_RNA) where: Base-Base interactions energy: -373.481 where: short stacking energy: -132.735 Base-Backbone interact. energy: 1.442 local terms energy: -123.477214 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -493.210164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.554276 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -141.942 Base-Backbone interact. energy: -1.188 local terms energy: -133.868217 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -588.290281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.290281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682973 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.290 local terms energy: -162.877414 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -579.721511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.721511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.906000 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.213 local terms energy: -162.937354 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -571.718071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.047761 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.001 local terms energy: -157.942689 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -561.359690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792265 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.001 local terms energy: -145.993203 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -564.740060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.740060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952091 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.072577 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -561.179016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485223 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.167 local terms energy: -148.672551 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -508.308143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.308143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.201226 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -141.400 Base-Backbone interact. energy: 1.660 local terms energy: -125.201376 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -34.155 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: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -486.738541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.738541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.218241 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -134.541 Base-Backbone interact. energy: 0.976 local terms energy: -138.545814 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -475.063458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.063458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.561963 (E_RNA) where: Base-Base interactions energy: -348.742 where: short stacking energy: -124.667 Base-Backbone interact. energy: 0.408 local terms energy: -128.228281 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -41.531 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -485.410242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.410242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.684706 (E_RNA) where: Base-Base interactions energy: -365.792 where: short stacking energy: -134.298 Base-Backbone interact. energy: 0.432 local terms energy: -121.324468 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -594.203828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567144 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.002 local terms energy: -165.073316 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -576.251136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349316 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.002 local terms energy: -159.308726 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -578.078259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284002 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.000 local terms energy: -161.013977 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -48.118 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -561.167044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.167044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402780 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.006 local terms energy: -150.261827 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.876 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: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -572.317097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.548812 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.001 local terms energy: -146.449705 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -51.037 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: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -518.712098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.712098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.003993 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.703 local terms energy: -127.057127 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -40.045 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: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -549.169770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.169770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526482 (E_RNA) where: Base-Base interactions energy: -402.781 where: short stacking energy: -154.944 Base-Backbone interact. energy: 0.404 local terms energy: -147.150133 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.187 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: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -495.238583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.316564 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -128.497 Base-Backbone interact. energy: 1.192 local terms energy: -125.889416 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -472.661736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.661736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.375571 (E_RNA) where: Base-Base interactions energy: -349.881 where: short stacking energy: -124.313 Base-Backbone interact. energy: -1.097 local terms energy: -127.397575 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -486.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.584138 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -126.956 Base-Backbone interact. energy: 1.397 local terms energy: -134.897622 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -587.234498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384063 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.005 local terms energy: -165.995170 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -578.005417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.005417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.130775 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.281 local terms energy: -161.879195 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.702 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: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -578.188018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508942 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.016 local terms energy: -163.881254 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -569.785791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.263286 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.002 local terms energy: -156.230765 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -566.551893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124533 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.001 local terms energy: -163.551912 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -521.892193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.892193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.542728 (E_RNA) where: Base-Base interactions energy: -374.289 where: short stacking energy: -144.341 Base-Backbone interact. energy: -0.425 local terms energy: -148.829161 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -43.589 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: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -538.060226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349015 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.036 local terms energy: -139.652164 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.101 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: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -498.422322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.422322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.373836 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -137.594 Base-Backbone interact. energy: 2.280 local terms energy: -137.160018 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -484.016950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.016950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565231 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -120.345 Base-Backbone interact. energy: 0.730 local terms energy: -127.824789 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -37.362 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -456.741819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.741819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.584154 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -136.763 Base-Backbone interact. energy: 3.778 local terms energy: -93.124628 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -33.004 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -583.898046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101532 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.000 local terms energy: -159.054822 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -583.257887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891846 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.003 local terms energy: -161.742579 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.530 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -577.436202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864932 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.004 local terms energy: -163.186576 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -572.541030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815713 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.004 local terms energy: -154.152943 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -552.003673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.262028 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.157 local terms energy: -150.340193 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -47.308 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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -560.399844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.399844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487588 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.042 local terms energy: -148.716824 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -47.859 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -516.092718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.070082 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -131.147 Base-Backbone interact. energy: 1.098 local terms energy: -142.830777 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.603 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -479.860982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.860982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.572268 (E_RNA) where: Base-Base interactions energy: -352.171 where: short stacking energy: -125.830 Base-Backbone interact. energy: -1.373 local terms energy: -128.351752 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -474.973310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.973310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.442186 (E_RNA) where: Base-Base interactions energy: -345.192 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.056 local terms energy: -134.194671 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -471.576156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.576156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.932375 (E_RNA) where: Base-Base interactions energy: -354.209 where: short stacking energy: -126.262 Base-Backbone interact. energy: -0.219 local terms energy: -120.504404 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -33.800 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: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -592.432456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855122 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.291 local terms energy: -162.630218 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -578.293927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.293927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443788 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.252 local terms energy: -157.017002 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.894 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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -582.462345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606351 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.000 local terms energy: -154.281382 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -567.986745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232869 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.284 local terms energy: -152.197767 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -564.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.572044 (E_RNA) where: Base-Base interactions energy: -397.365 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.002 local terms energy: -167.805286 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -549.157557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988414 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.001 local terms energy: -139.008309 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -504.655415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.655415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.486396 (E_RNA) where: Base-Base interactions energy: -365.046 where: short stacking energy: -136.072 Base-Backbone interact. energy: -1.452 local terms energy: -139.545339 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -504.201753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.201753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.488586 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -135.754 Base-Backbone interact. energy: 1.273 local terms energy: -132.872401 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -39.708 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: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -478.015394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.015394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.555447 (E_RNA) where: Base-Base interactions energy: -353.535 where: short stacking energy: -131.824 Base-Backbone interact. energy: 0.371 local terms energy: -126.391270 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -38.340 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: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -470.023880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.023880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.865608 (E_RNA) where: Base-Base interactions energy: -343.610 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.999 local terms energy: -129.256553 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -37.042 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: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -598.158712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268646 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.001 local terms energy: -169.976843 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -581.076553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.076553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188094 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.000 local terms energy: -157.473611 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -581.048571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.048571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382941 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.000 local terms energy: -159.291225 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -559.698941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.991052 (E_RNA) where: Base-Base interactions energy: -406.032 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.132 local terms energy: -153.826756 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -567.467045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.665974 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.001 local terms energy: -155.507658 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.312 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: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -559.260089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021059 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -148.465534 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -46.950 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -509.677352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.677352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.326005 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -145.186 Base-Backbone interact. energy: 0.807 local terms energy: -136.757874 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -504.430174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.430174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.383707 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.683 local terms energy: -136.172609 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -475.033728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.033728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615248 (E_RNA) where: Base-Base interactions energy: -357.961 where: short stacking energy: -130.697 Base-Backbone interact. energy: 4.239 local terms energy: -124.893117 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -465.080010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.080010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.971805 (E_RNA) where: Base-Base interactions energy: -337.220 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.022 local terms energy: -130.729648 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -584.220533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.220533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566846 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.002 local terms energy: -153.791245 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -583.337260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615727 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.619 local terms energy: -162.624987 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.659 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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -573.225299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432343 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.041 local terms energy: -164.190349 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -585.282663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.478068 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.033 local terms energy: -166.110526 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -51.995 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -565.862794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363514 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -156.700 Base-Backbone interact. energy: 0.694 local terms energy: -157.342514 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.085 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: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -559.855751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.436520 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.240 local terms energy: -155.370914 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -493.664654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.664654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187613 (E_RNA) where: Base-Base interactions energy: -362.178 where: short stacking energy: -141.037 Base-Backbone interact. energy: 0.793 local terms energy: -133.801933 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -523.232785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.232785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.929669 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -137.560 Base-Backbone interact. energy: -1.317 local terms energy: -140.890500 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -40.219 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: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -490.868075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.868075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.883346 (E_RNA) where: Base-Base interactions energy: -361.846 where: short stacking energy: -132.845 Base-Backbone interact. energy: -1.117 local terms energy: -130.919433 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -460.134543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.134543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.209534 (E_RNA) where: Base-Base interactions energy: -332.317 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.500 local terms energy: -128.393261 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -35.262 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: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -593.829759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.829759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173921 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.165 local terms energy: -177.153011 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -580.363159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.363159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498307 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.003 local terms energy: -165.693508 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -566.855353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.855353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319375 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.003 local terms energy: -152.218838 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -49.736 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -573.882684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.882684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988662 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.005 local terms energy: -157.598523 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -567.790962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380273 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.000 local terms energy: -158.648768 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.848 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -569.652696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.652696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858586 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -159.105 Base-Backbone interact. energy: 0.855 local terms energy: -151.954466 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -496.976181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.143213 (E_RNA) where: Base-Base interactions energy: -363.740 where: short stacking energy: -137.324 Base-Backbone interact. energy: -1.331 local terms energy: -137.072184 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -511.143845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.931441 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -140.009 Base-Backbone interact. energy: -1.235 local terms energy: -129.842673 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -474.618300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.639557 (E_RNA) where: Base-Base interactions energy: -354.575 where: short stacking energy: -128.195 Base-Backbone interact. energy: 0.581 local terms energy: -122.645358 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -463.097563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.097563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.540878 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -134.606 Base-Backbone interact. energy: 2.082 local terms energy: -120.874805 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -593.597214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.597214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700736 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.289 local terms energy: -162.192326 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.103 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -583.635458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734345 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.001 local terms energy: -170.101453 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -576.066598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.066598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685491 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.006 local terms energy: -153.951655 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -561.848389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.848389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085992 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.042 local terms energy: -146.392795 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -570.919842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349886 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -163.555 Base-Backbone interact. energy: 1.153 local terms energy: -156.948017 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -50.335 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: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -549.383731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.383731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298811 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.060 local terms energy: -150.011108 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -46.939 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -503.483915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.483915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579194 (E_RNA) where: Base-Base interactions energy: -364.626 where: short stacking energy: -134.264 Base-Backbone interact. energy: 2.765 local terms energy: -142.718052 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -36.945 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: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -500.859255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.859255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.357609 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -142.196 Base-Backbone interact. energy: 0.351 local terms energy: -114.081099 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -37.741 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: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -484.481333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.481333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.565786 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -135.547 Base-Backbone interact. energy: 2.402 local terms energy: -131.108305 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 4.084 (S_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: 498 Temperature: 1.350000 Total energy: -469.654631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.654631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.178123 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.938 local terms energy: -120.614934 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -586.849400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.849400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.263223 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.010 local terms energy: -165.340628 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -586.384498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.669824 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.007 local terms energy: -170.184075 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -581.701655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402384 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.249 local terms energy: -164.251684 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.267 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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -578.009069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163357 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.005 local terms energy: -153.796898 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -568.455780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.514281 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.054 local terms energy: -154.811659 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.624 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: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -544.179389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.179389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790033 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -146.026 Base-Backbone interact. energy: -0.009 local terms energy: -147.640030 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -491.256990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.256990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.072242 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.693 local terms energy: -117.869513 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.090 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: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -515.490506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.490506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.260666 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.610 local terms energy: -133.171586 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -459.424895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.424895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.533928 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.300 local terms energy: -126.214816 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -478.206844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.206844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.062593 (E_RNA) where: Base-Base interactions energy: -355.058 where: short stacking energy: -130.603 Base-Backbone interact. energy: 1.747 local terms energy: -131.751383 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -33.198 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: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -595.858739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.858739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990440 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.003 local terms energy: -158.389543 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -585.818263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009335 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.003 local terms energy: -165.956134 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -52.103 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: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -575.223496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.660004 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.008 local terms energy: -159.223991 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.252 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: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -578.737386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174581 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.013 local terms energy: -166.971789 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.605 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: 500 Temperature: 1.100000 Total energy: -571.968969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.968969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242054 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.016 local terms energy: -164.504842 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.003 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: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -552.562906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.945047 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.164 local terms energy: -141.911861 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -494.568310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968516 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -131.571 Base-Backbone interact. energy: 0.588 local terms energy: -127.652326 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 5.400 (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: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -502.429790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.097318 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.448 local terms energy: -135.082906 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -445.697706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.697706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.459698 (E_RNA) where: Base-Base interactions energy: -328.574 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.068 local terms energy: -125.817483 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 8.762 (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: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -467.694103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.694103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971343 (E_RNA) where: Base-Base interactions energy: -339.169 where: short stacking energy: -130.407 Base-Backbone interact. energy: -0.338 local terms energy: -134.464767 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -587.421015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.526272 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -164.944384 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.453 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: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -595.014451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220950 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.020 local terms energy: -171.720005 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -582.584502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730098 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -159.571 Base-Backbone interact. energy: 0.026 local terms energy: -161.731311 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -47.888 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: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -568.780713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.780713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130608 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.001 local terms energy: -149.618191 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -567.124707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466374 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.008 local terms energy: -147.295537 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.071 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: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -553.274108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610735 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.259 local terms energy: -145.611873 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -510.245248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.052463 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -133.226 Base-Backbone interact. energy: -0.227 local terms energy: -130.696548 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.807 (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: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -505.717931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.717931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137208 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -145.305 Base-Backbone interact. energy: 0.125 local terms energy: -120.241017 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -477.856328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.856328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769851 (E_RNA) where: Base-Base interactions energy: -365.861 where: short stacking energy: -131.644 Base-Backbone interact. energy: 1.684 local terms energy: -116.593125 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -479.548185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.548185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.436613 (E_RNA) where: Base-Base interactions energy: -349.126 where: short stacking energy: -127.350 Base-Backbone interact. energy: 1.785 local terms energy: -136.094851 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17490494 moves confirmed later: 17759218 all moves confirmed: 35249712 percent of confirmed moves: 4.406214 current total energy: -547.441873 recalc. total energy: -547.441873 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14930209 moves confirmed later: 15146171 all moves confirmed: 30076380 percent of confirmed moves: 3.759548 current total energy: -548.652029 recalc. total energy: -548.652029 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14524885 moves confirmed later: 14739947 all moves confirmed: 29264832 percent of confirmed moves: 3.658104 current total energy: -518.397166 recalc. total energy: -518.397166 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14835962 moves confirmed later: 15043150 all moves confirmed: 29879112 percent of confirmed moves: 3.734889 current total energy: -518.128680 recalc. total energy: -518.128680 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14870094 moves confirmed later: 15081941 all moves confirmed: 29952035 percent of confirmed moves: 3.744004 current total energy: -536.281981 recalc. total energy: -536.281981 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14498997 moves confirmed later: 14699546 all moves confirmed: 29198543 percent of confirmed moves: 3.649818 current total energy: -524.714663 recalc. total energy: -524.714663 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17093976 moves confirmed later: 17365823 all moves confirmed: 34459799 percent of confirmed moves: 4.307475 current total energy: -436.579522 recalc. total energy: -436.579522 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19462768 moves confirmed later: 19766686 all moves confirmed: 39229454 percent of confirmed moves: 4.903682 current total energy: -408.132338 recalc. total energy: -408.132338 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16429140 moves confirmed later: 16691556 all moves confirmed: 33120696 percent of confirmed moves: 4.140087 current total energy: -379.354682 recalc. total energy: -379.354682 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17050787 moves confirmed later: 17319656 all moves confirmed: 34370443 percent of confirmed moves: 4.296305 current total energy: -412.397082 recalc. total energy: -412.397082 out arg RESULTS//1/H181-fdc3582b_01 Time of doing 8000000 iterations: 6324.953 seconds